Molecule SMILES: OC1(CCOC1=N)C=O
Rotational constants A, B, C (GHz): 2.69037, 1.50534, 1.20145
Dipole moment mu (Debye): 3.6369
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1041.8501
Zero-point vibrational energy (Hartree): 0.123799
Internal energy at 0 K (Hartree): -475.046624
Internal energy at 298.15 K (Hartree): -475.038336
Enthalpy at 298.15 K (Hartree): -475.037392
Free energy at 298.15 K (Hartree): -475.079677
Heat capacity at 298.15 K (cal/mol K): 30.566
Atomization energy at 0 K (kcal/mol): -1589.6403117951
Atomization energy at 298.15 K (kcal/mol): -1598.6594986521
Atomization enthalpy at 298.15 K (kcal/mol): -1607.5494186551
Atomization free energy at 298.15 K (kcal/mol): -1480.36275699