Molecule SMILES: O=CC1CCN=CO1
Rotational constants A, B, C (GHz): 4.79488, 1.50403, 1.19377
Dipole moment mu (Debye): 0.3674
Isotropic polarizability alpha (Bohr^3): 61.98
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 951.8886
Zero-point vibrational energy (Hartree): 0.119299
Internal energy at 0 K (Hartree): -399.817703
Internal energy at 298.15 K (Hartree): -399.810419
Enthalpy at 298.15 K (Hartree): -399.809475
Free energy at 298.15 K (Hartree): -399.850378
Heat capacity at 298.15 K (cal/mol K): 25.772
Atomization energy at 0 K (kcal/mol): -1486.5142277171
Atomization energy at 298.15 K (kcal/mol): -1495.274880866
Atomization enthalpy at 298.15 K (kcal/mol): -1503.572432373
Atomization free energy at 298.15 K (kcal/mol): -1386.3826165871