Molecule SMILES: CC12CC1C1CC21C#N
Rotational constants A, B, C (GHz): 2.65016, 1.66318, 1.1911
Dipole moment mu (Debye): 4.2966
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1058.2755
Zero-point vibrational energy (Hartree): 0.147603
Internal energy at 0 K (Hartree): -364.766498
Internal energy at 298.15 K (Hartree): -364.758465
Enthalpy at 298.15 K (Hartree): -364.757521
Free energy at 298.15 K (Hartree): -364.79871
Heat capacity at 298.15 K (cal/mol K): 31.612
Atomization energy at 0 K (kcal/mol): -1823.5436640361
Atomization energy at 298.15 K (kcal/mol): -1834.5018537031
Atomization enthalpy at 298.15 K (kcal/mol): -1844.577765716
Atomization free energy at 298.15 K (kcal/mol): -1701.1354834061