Molecule SMILES: OC1CC(OC1=N)C=O
Rotational constants A, B, C (GHz): 3.02491, 1.22981, 0.98251
Dipole moment mu (Debye): 2.1861
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1171.996
Zero-point vibrational energy (Hartree): 0.123501
Internal energy at 0 K (Hartree): -475.044303
Internal energy at 298.15 K (Hartree): -475.035935
Enthalpy at 298.15 K (Hartree): -475.034991
Free energy at 298.15 K (Hartree): -475.07806
Heat capacity at 298.15 K (cal/mol K): 30.419
Atomization energy at 0 K (kcal/mol): -1588.1838634061
Atomization energy at 298.15 K (kcal/mol): -1597.152849543
Atomization enthalpy at 298.15 K (kcal/mol): -1606.042769546
Atomization free energy at 298.15 K (kcal/mol): -1479.348074937