Molecule SMILES: CC1CC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.91274, 2.05891, 1.57514
Dipole moment mu (Debye): 4.1988
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 870.914
Zero-point vibrational energy (Hartree): 0.143192
Internal energy at 0 K (Hartree): -326.716431
Internal energy at 298.15 K (Hartree): -326.709048
Enthalpy at 298.15 K (Hartree): -326.708104
Free energy at 298.15 K (Hartree): -326.747854
Heat capacity at 298.15 K (cal/mol K): 28.159
Atomization energy at 0 K (kcal/mol): -1695.974221881
Atomization energy at 298.15 K (kcal/mol): -1706.4511121451
Atomization enthalpy at 298.15 K (kcal/mol): -1715.934655662
Atomization free energy at 298.15 K (kcal/mol): -1582.1980550551