Molecule SMILES: NC(=O)C1C(O)C1O
Rotational constants A, B, C (GHz): 3.27635, 1.69063, 1.54083
Dipole moment mu (Debye): 4.2133
Isotropic polarizability alpha (Bohr^3): 58.52
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 874.0146
Zero-point vibrational energy (Hartree): 0.11841
Internal energy at 0 K (Hartree): -436.948764
Internal energy at 298.15 K (Hartree): -436.940891
Enthalpy at 298.15 K (Hartree): -436.939947
Free energy at 298.15 K (Hartree): -436.980985
Heat capacity at 298.15 K (cal/mol K): 29.535
Atomization energy at 0 K (kcal/mol): -1432.080332003
Atomization energy at 298.15 K (kcal/mol): -1440.470754842
Atomization enthalpy at 298.15 K (kcal/mol): -1448.768306349
Atomization free energy at 298.15 K (kcal/mol): -1331.407808115