Molecule SMILES: OC1(C2CC1[NH2+]2)C([O-])=O
Rotational constants A, B, C (GHz): 2.98943, 1.6637, 1.21585
Dipole moment mu (Debye): 4.7939
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 988.8804
Zero-point vibrational energy (Hartree): 0.125252
Internal energy at 0 K (Hartree): -474.991812
Internal energy at 298.15 K (Hartree): -474.984756
Enthalpy at 298.15 K (Hartree): -474.983812
Free energy at 298.15 K (Hartree): -475.023271
Heat capacity at 298.15 K (cal/mol K): 28.202
Atomization energy at 0 K (kcal/mol): -1555.2452884871
Atomization energy at 298.15 K (kcal/mol): -1565.0375664321
Atomization enthalpy at 298.15 K (kcal/mol): -1573.927486435
Atomization free energy at 298.15 K (kcal/mol): -1444.9674843361