Molecule SMILES: NC(=O)C(CO)C1CC1
Rotational constants A, B, C (GHz): 1.93262, 1.44486, 0.87381
Dipole moment mu (Debye): 4.8301
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1319.7282
Zero-point vibrational energy (Hartree): 0.170165
Internal energy at 0 K (Hartree): -440.299656
Internal energy at 298.15 K (Hartree): -440.289657
Enthalpy at 298.15 K (Hartree): -440.288713
Free energy at 298.15 K (Hartree): -440.335239
Heat capacity at 298.15 K (cal/mol K): 36.649
Atomization energy at 0 K (kcal/mol): -1884.4107820181
Atomization energy at 298.15 K (kcal/mol): -1895.911139461
Atomization enthalpy at 298.15 K (kcal/mol): -1907.173043484
Atomization free energy at 298.15 K (kcal/mol): -1750.234925111