Molecule SMILES: OC1CC2CN=COC12
Rotational constants A, B, C (GHz): 3.05226, 1.55719, 1.23315
Dipole moment mu (Debye): 1.5188
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1025.2905
Zero-point vibrational energy (Hartree): 0.150046
Internal energy at 0 K (Hartree): -439.082446
Internal energy at 298.15 K (Hartree): -439.074997
Enthalpy at 298.15 K (Hartree): -439.074052
Free energy at 298.15 K (Hartree): -439.114406
Heat capacity at 298.15 K (cal/mol K): 29.308
Atomization energy at 0 K (kcal/mol): -1748.452172042
Atomization energy at 298.15 K (kcal/mol): -1759.7755719471
Atomization enthalpy at 298.15 K (kcal/mol): -1769.850856451
Atomization free energy at 298.15 K (kcal/mol): -1625.3738118