Molecule SMILES: [O-]C(=O)C12CC1CC[NH2+]2
Rotational constants A, B, C (GHz): 2.93128, 1.45199, 1.14527
Dipole moment mu (Debye): 5.3606
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1087.1481
Zero-point vibrational energy (Hartree): 0.15021
Internal energy at 0 K (Hartree): -439.117466
Internal energy at 298.15 K (Hartree): -439.109755
Enthalpy at 298.15 K (Hartree): -439.108811
Free energy at 298.15 K (Hartree): -439.149881
Heat capacity at 298.15 K (cal/mol K): 29.891
Atomization energy at 0 K (kcal/mol): -1770.4275372221
Atomization energy at 298.15 K (kcal/mol): -1781.5865297691
Atomization enthalpy at 298.15 K (kcal/mol): -1791.662441782
Atomization free energy at 298.15 K (kcal/mol): -1647.634693575