Molecule SMILES: OC1C2C3C1CC23C#N
Rotational constants A, B, C (GHz): 4.44814, 1.1738, 1.05417
Dipole moment mu (Debye): 5.0043
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1113.1021
Zero-point vibrational energy (Hartree): 0.125211
Internal energy at 0 K (Hartree): -400.706417
Internal energy at 298.15 K (Hartree): -400.69905
Enthalpy at 298.15 K (Hartree): -400.698106
Free energy at 298.15 K (Hartree): -400.7381
Heat capacity at 298.15 K (cal/mol K): 28.841
Atomization energy at 0 K (kcal/mol): -1649.5090629581
Atomization energy at 298.15 K (kcal/mol): -1659.1074406221
Atomization enthalpy at 298.15 K (kcal/mol): -1667.997360625
Atomization free energy at 298.15 K (kcal/mol): -1539.883868167