Molecule SMILES: NC(=O)C1CC(=O)CO1
Rotational constants A, B, C (GHz): 2.98837, 1.24589, 1.05177
Dipole moment mu (Debye): 3.4979
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1136.4213
Zero-point vibrational energy (Hartree): 0.123998
Internal energy at 0 K (Hartree): -475.077426
Internal energy at 298.15 K (Hartree): -475.069036
Enthalpy at 298.15 K (Hartree): -475.068092
Free energy at 298.15 K (Hartree): -475.111282
Heat capacity at 298.15 K (cal/mol K): 30.814
Atomization energy at 0 K (kcal/mol): -1608.9688440131
Atomization energy at 298.15 K (kcal/mol): -1617.924024952
Atomization enthalpy at 298.15 K (kcal/mol): -1626.813944955
Atomization free energy at 298.15 K (kcal/mol): -1500.1951789351