Molecule SMILES: OC1CC1C1CN=CO1
Rotational constants A, B, C (GHz): 3.46635, 1.24195, 1.08259
Dipole moment mu (Debye): 1.2325
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1136.5726
Zero-point vibrational energy (Hartree): 0.148813
Internal energy at 0 K (Hartree): -439.075069
Internal energy at 298.15 K (Hartree): -439.06702
Enthalpy at 298.15 K (Hartree): -439.066076
Free energy at 298.15 K (Hartree): -439.108396
Heat capacity at 298.15 K (cal/mol K): 30.374
Atomization energy at 0 K (kcal/mol): -1743.8230381491
Atomization energy at 298.15 K (kcal/mol): -1754.7699326541
Atomization enthalpy at 298.15 K (kcal/mol): -1764.845844667
Atomization free energy at 298.15 K (kcal/mol): -1621.6024827101