Molecule SMILES: CC1CC11CN=CO1
Rotational constants A, B, C (GHz): 4.29344, 1.62929, 1.43245
Dipole moment mu (Debye): 1.8924
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 918.5626
Zero-point vibrational energy (Hartree): 0.142763
Internal energy at 0 K (Hartree): -363.865031
Internal energy at 298.15 K (Hartree): -363.85764
Enthalpy at 298.15 K (Hartree): -363.856696
Free energy at 298.15 K (Hartree): -363.896828
Heat capacity at 298.15 K (cal/mol K): 27.707
Atomization energy at 0 K (kcal/mol): -1652.546206518
Atomization energy at 298.15 K (kcal/mol): -1663.0174492011
Atomization enthalpy at 298.15 K (kcal/mol): -1672.500992718
Atomization free energy at 298.15 K (kcal/mol): -1538.7487043861