Molecule SMILES: NC(=O)C1CC2(CC2)O1
Rotational constants A, B, C (GHz): 4.00513, 1.0417, 0.95258
Dipole moment mu (Debye): 2.8922
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1264.0504
Zero-point vibrational energy (Hartree): 0.146965
Internal energy at 0 K (Hartree): -439.087787
Internal energy at 298.15 K (Hartree): -439.079058
Enthalpy at 298.15 K (Hartree): -439.078114
Free energy at 298.15 K (Hartree): -439.122056
Heat capacity at 298.15 K (cal/mol K): 32.751
Atomization energy at 0 K (kcal/mol): -1751.803697611
Atomization energy at 298.15 K (kcal/mol): -1762.323885996
Atomization enthalpy at 298.15 K (kcal/mol): -1772.399798009
Atomization free energy at 298.15 K (kcal/mol): -1630.17425565