Molecule SMILES: OC1CCN=COC1=O
Rotational constants A, B, C (GHz): 2.56356, 1.63354, 1.06309
Dipole moment mu (Debye): 2.004
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1076.6568
Zero-point vibrational energy (Hartree): 0.124874
Internal energy at 0 K (Hartree): -475.054249
Internal energy at 298.15 K (Hartree): -475.046345
Enthalpy at 298.15 K (Hartree): -475.045401
Free energy at 298.15 K (Hartree): -475.086979
Heat capacity at 298.15 K (cal/mol K): 29.564
Atomization energy at 0 K (kcal/mol): -1594.4250679201
Atomization energy at 298.15 K (kcal/mol): -1603.685218233
Atomization enthalpy at 298.15 K (kcal/mol): -1612.5751382361
Atomization free energy at 298.15 K (kcal/mol): -1484.944827708