Molecule SMILES: OC1C(NC1=O)C1CO1
Rotational constants A, B, C (GHz): 3.03922, 1.18004, 0.98019
Dipole moment mu (Debye): 4.4708
Isotropic polarizability alpha (Bohr^3): 65.86
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1194.3159
Zero-point vibrational energy (Hartree): 0.123104
Internal energy at 0 K (Hartree): -475.003852
Internal energy at 298.15 K (Hartree): -474.995081
Enthalpy at 298.15 K (Hartree): -474.994137
Free energy at 298.15 K (Hartree): -475.038327
Heat capacity at 298.15 K (cal/mol K): 30.941
Atomization energy at 0 K (kcal/mol): -1562.800496847
Atomization energy at 298.15 K (kcal/mol): -1571.516596857
Atomization enthalpy at 298.15 K (kcal/mol): -1580.40651686
Atomization free energy at 298.15 K (kcal/mol): -1454.41525984