Molecule SMILES: OC1CCC11CN=CO1
Rotational constants A, B, C (GHz): 2.90573, 1.43379, 1.25531
Dipole moment mu (Debye): 3.151
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1056.7814
Zero-point vibrational energy (Hartree): 0.148483
Internal energy at 0 K (Hartree): -439.08765
Internal energy at 298.15 K (Hartree): -439.079611
Enthalpy at 298.15 K (Hartree): -439.078667
Free energy at 298.15 K (Hartree): -439.120497
Heat capacity at 298.15 K (cal/mol K): 30.484
Atomization energy at 0 K (kcal/mol): -1751.7177288781
Atomization energy at 298.15 K (kcal/mol): -1762.670898473
Atomization enthalpy at 298.15 K (kcal/mol): -1772.746810486
Atomization free energy at 298.15 K (kcal/mol): -1629.1959691191