Molecule SMILES: [O-]C(=O)CC1C2CC1[NH2+]2
Rotational constants A, B, C (GHz): 3.6578, 1.20304, 1.04304
Dipole moment mu (Debye): 4.1112
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1161.4382
Zero-point vibrational energy (Hartree): 0.149469
Internal energy at 0 K (Hartree): -439.116388
Internal energy at 298.15 K (Hartree): -439.108552
Enthalpy at 298.15 K (Hartree): -439.107608
Free energy at 298.15 K (Hartree): -439.149187
Heat capacity at 298.15 K (cal/mol K): 30.079
Atomization energy at 0 K (kcal/mol): -1769.75108252
Atomization energy at 298.15 K (kcal/mol): -1780.831636442
Atomization enthalpy at 298.15 K (kcal/mol): -1790.907548455
Atomization free energy at 298.15 K (kcal/mol): -1647.199202329