Molecule SMILES: CC1(C#N)C2CC1C2
Rotational constants A, B, C (GHz): 3.55741, 2.03286, 1.53916
Dipole moment mu (Debye): 4.0434
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2987
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 854.2972
Zero-point vibrational energy (Hartree): 0.143217
Internal energy at 0 K (Hartree): -326.691951
Internal energy at 298.15 K (Hartree): -326.684828
Enthalpy at 298.15 K (Hartree): -326.683884
Free energy at 298.15 K (Hartree): -326.722971
Heat capacity at 298.15 K (cal/mol K): 27.779
Atomization energy at 0 K (kcal/mol): -1680.612801561
Atomization energy at 298.15 K (kcal/mol): -1691.252844165
Atomization enthalpy at 298.15 K (kcal/mol): -1700.736387682
Atomization free energy at 298.15 K (kcal/mol): -1566.583748608