Molecule SMILES: [O-]C(=O)C1CCC11C[NH2+]1
Rotational constants A, B, C (GHz): 2.43442, 1.56324, 1.10031
Dipole moment mu (Debye): 4.9318
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1110.1682
Zero-point vibrational energy (Hartree): 0.148428
Internal energy at 0 K (Hartree): -439.083054
Internal energy at 298.15 K (Hartree): -439.07486
Enthalpy at 298.15 K (Hartree): -439.073916
Free energy at 298.15 K (Hartree): -439.116154
Heat capacity at 298.15 K (cal/mol K): 31.136
Atomization energy at 0 K (kcal/mol): -1748.8336975141
Atomization energy at 298.15 K (kcal/mol): -1759.689603214
Atomization enthalpy at 298.15 K (kcal/mol): -1769.765515227
Atomization free energy at 298.15 K (kcal/mol): -1626.470697532