Molecule SMILES: OC1CCC2CC12C#N
Rotational constants A, B, C (GHz): 2.4135, 1.56298, 1.17288
Dipole moment mu (Debye): 5.0437
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1088.4536
Zero-point vibrational energy (Hartree): 0.149029
Internal energy at 0 K (Hartree): -401.96571
Internal energy at 298.15 K (Hartree): -401.957496
Enthalpy at 298.15 K (Hartree): -401.956552
Free energy at 298.15 K (Hartree): -401.998368
Heat capacity at 298.15 K (cal/mol K): 31.514
Atomization energy at 0 K (kcal/mol): -1811.8751341811
Atomization energy at 298.15 K (kcal/mol): -1822.71911721
Atomization enthalpy at 298.15 K (kcal/mol): -1832.795029223
Atomization free energy at 298.15 K (kcal/mol): -1689.4907988931