Molecule SMILES: C1CC1(C(=O)NC=O)O
Rotational constants A, B, C (GHz): 3.70501, 1.04121, 0.87302
Dipole moment mu (Debye): 5.3629
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1290.4904
Zero-point vibrational energy (Hartree): 0.122813
Internal energy at 0 K (Hartree): -475.055816
Internal energy at 298.15 K (Hartree): -475.046949
Enthalpy at 298.15 K (Hartree): -475.046004
Free energy at 298.15 K (Hartree): -475.089957
Heat capacity at 298.15 K (cal/mol K): 32.105
Atomization energy at 0 K (kcal/mol): -1595.4083745231
Atomization energy at 298.15 K (kcal/mol): -1604.064233669
Atomization enthalpy at 298.15 K (kcal/mol): -1612.953526163
Atomization free energy at 298.15 K (kcal/mol): -1486.8135495101