Molecule SMILES: OC1C2CC2CC1C#N
Rotational constants A, B, C (GHz): 3.26551, 1.34524, 1.11353
Dipole moment mu (Debye): 3.6384
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1101.7108
Zero-point vibrational energy (Hartree): 0.149483
Internal energy at 0 K (Hartree): -401.959187
Internal energy at 298.15 K (Hartree): -401.951286
Enthalpy at 298.15 K (Hartree): -401.950341
Free energy at 298.15 K (Hartree): -401.991648
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1807.7818929741
Atomization energy at 298.15 K (kcal/mol): -1818.82228632
Atomization enthalpy at 298.15 K (kcal/mol): -1828.897570824
Atomization free energy at 298.15 K (kcal/mol): -1685.273938413