Molecule SMILES: OC1CC(OC=N)C1=O
Rotational constants A, B, C (GHz): 4.02001, 0.94003, 0.81962
Dipole moment mu (Debye): 2.8376
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1360.2969
Zero-point vibrational energy (Hartree): 0.121936
Internal energy at 0 K (Hartree): -475.007609
Internal energy at 298.15 K (Hartree): -474.998389
Enthalpy at 298.15 K (Hartree): -474.997444
Free energy at 298.15 K (Hartree): -475.042666
Heat capacity at 298.15 K (cal/mol K): 31.933
Atomization energy at 0 K (kcal/mol): -1565.1580481601
Atomization energy at 298.15 K (kcal/mol): -1573.592396629
Atomization enthalpy at 298.15 K (kcal/mol): -1582.481689123
Atomization free energy at 298.15 K (kcal/mol): -1457.138021391