Molecule SMILES: OC1CC2(O)C1NC2=O
Rotational constants A, B, C (GHz): 2.49017, 1.60503, 1.26041
Dipole moment mu (Debye): 5.3808
Isotropic polarizability alpha (Bohr^3): 65.17
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1013.2438
Zero-point vibrational energy (Hartree): 0.123608
Internal energy at 0 K (Hartree): -475.01338
Internal energy at 298.15 K (Hartree): -475.005111
Enthalpy at 298.15 K (Hartree): -475.004167
Free energy at 298.15 K (Hartree): -475.046102
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1568.7794025991
Atomization energy at 298.15 K (kcal/mol): -1577.810512127
Atomization enthalpy at 298.15 K (kcal/mol): -1586.7004321301
Atomization free energy at 298.15 K (kcal/mol): -1459.2941423151