Molecule SMILES: OC1C(COC1=N)C=O
Rotational constants A, B, C (GHz): 3.01553, 1.27752, 0.95046
Dipole moment mu (Debye): 1.4058
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1173.5211
Zero-point vibrational energy (Hartree): 0.123914
Internal energy at 0 K (Hartree): -475.044302
Internal energy at 298.15 K (Hartree): -475.035873
Enthalpy at 298.15 K (Hartree): -475.034929
Free energy at 298.15 K (Hartree): -475.07811
Heat capacity at 298.15 K (cal/mol K): 30.313
Atomization energy at 0 K (kcal/mol): -1588.1832358971
Atomization energy at 298.15 K (kcal/mol): -1597.113943985
Atomization enthalpy at 298.15 K (kcal/mol): -1606.003863988
Atomization free energy at 298.15 K (kcal/mol): -1479.379450387