Molecule SMILES: OCC(=O)C1CN=CO1
Rotational constants A, B, C (GHz): 4.2498, 0.98414, 0.91593
Dipole moment mu (Debye): 2.4689
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1265.7723
Zero-point vibrational energy (Hartree): 0.123845
Internal energy at 0 K (Hartree): -475.039061
Internal energy at 298.15 K (Hartree): -475.030602
Enthalpy at 298.15 K (Hartree): -475.029658
Free energy at 298.15 K (Hartree): -475.073591
Heat capacity at 298.15 K (cal/mol K): 29.666
Atomization energy at 0 K (kcal/mol): -1584.8944612281
Atomization energy at 298.15 K (kcal/mol): -1593.806344046
Atomization enthalpy at 298.15 K (kcal/mol): -1602.696264049
Atomization free energy at 298.15 K (kcal/mol): -1476.543737216