Molecule SMILES: OC1(C#N)C2CC1CC2
Rotational constants A, B, C (GHz): 2.50332, 1.79908, 1.35757
Dipole moment mu (Debye): 3.3988
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2852
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 986.1189
Zero-point vibrational energy (Hartree): 0.149451
Internal energy at 0 K (Hartree): -401.949561
Internal energy at 298.15 K (Hartree): -401.941931
Enthalpy at 298.15 K (Hartree): -401.940987
Free energy at 298.15 K (Hartree): -401.981254
Heat capacity at 298.15 K (cal/mol K): 30.591
Atomization energy at 0 K (kcal/mol): -1801.74149134
Atomization energy at 298.15 K (kcal/mol): -1812.9519396251
Atomization enthalpy at 298.15 K (kcal/mol): -1823.027851638
Atomization free energy at 298.15 K (kcal/mol): -1678.751609867