Molecule SMILES: OCC(=O)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.32379, 1.40866, 0.95245
Dipole moment mu (Debye): 2.9081
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1192.6718
Zero-point vibrational energy (Hartree): 0.122
Internal energy at 0 K (Hartree): -475.014948
Internal energy at 298.15 K (Hartree): -475.005932
Enthalpy at 298.15 K (Hartree): -475.004988
Free energy at 298.15 K (Hartree): -475.049177
Heat capacity at 298.15 K (cal/mol K): 32.09
Atomization energy at 0 K (kcal/mol): -1569.7633367111
Atomization energy at 298.15 K (kcal/mol): -1578.325697016
Atomization enthalpy at 298.15 K (kcal/mol): -1587.215617019
Atomization free energy at 298.15 K (kcal/mol): -1461.22373249