Molecule SMILES: [O-]C(=O)C1CC2CC2[NH2+]1
Rotational constants A, B, C (GHz): 2.90778, 1.42964, 1.27643
Dipole moment mu (Debye): 5.2186
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1041.8213
Zero-point vibrational energy (Hartree): 0.150347
Internal energy at 0 K (Hartree): -439.111818
Internal energy at 298.15 K (Hartree): -439.104343
Enthalpy at 298.15 K (Hartree): -439.103399
Free energy at 298.15 K (Hartree): -439.144118
Heat capacity at 298.15 K (cal/mol K): 29.379
Atomization energy at 0 K (kcal/mol): -1766.8833663901
Atomization energy at 298.15 K (kcal/mol): -1778.190451061
Atomization enthalpy at 298.15 K (kcal/mol): -1788.266363074
Atomization free energy at 298.15 K (kcal/mol): -1644.018359208