Molecule SMILES: COCC1N=COC1C
Rotational constants A, B, C (GHz): 3.07642, 1.12191, 0.92162
Dipole moment mu (Debye): 1.1652
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1311.0176
Zero-point vibrational energy (Hartree): 0.170968
Internal energy at 0 K (Hartree): -440.288594
Internal energy at 298.15 K (Hartree): -440.279287
Enthalpy at 298.15 K (Hartree): -440.278343
Free energy at 298.15 K (Hartree): -440.323631
Heat capacity at 298.15 K (cal/mol K): 33.393
Atomization energy at 0 K (kcal/mol): -1877.46927746
Atomization energy at 298.15 K (kcal/mol): -1889.403871131
Atomization enthalpy at 298.15 K (kcal/mol): -1900.665775154
Atomization free energy at 298.15 K (kcal/mol): -1742.950800639