Molecule SMILES: CCC(O)CN=COC
Rotational constants A, B, C (GHz): 3.79385, 0.65959, 0.59652
Dipole moment mu (Debye): 1.9812
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1936.6701
Zero-point vibrational energy (Hartree): 0.190884
Internal energy at 0 K (Hartree): -441.475797
Internal energy at 298.15 K (Hartree): -441.46432
Enthalpy at 298.15 K (Hartree): -441.463376
Free energy at 298.15 K (Hartree): -441.513507
Heat capacity at 298.15 K (cal/mol K): 39.425
Atomization energy at 0 K (kcal/mol): -1994.598224873
Atomization energy at 298.15 K (kcal/mol): -2006.948229502
Atomization enthalpy at 298.15 K (kcal/mol): -2019.396125535
Atomization free energy at 298.15 K (kcal/mol): -1848.386117837