Molecule SMILES: CC1CC2(CC2C#N)C1
Rotational constants A, B, C (GHz): 3.32903, 0.99472, 0.86753
Dipole moment mu (Debye): 4.4715
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1392.6028
Zero-point vibrational energy (Hartree): 0.170765
Internal energy at 0 K (Hartree): -366.013067
Internal energy at 298.15 K (Hartree): -366.004138
Enthalpy at 298.15 K (Hartree): -366.003194
Free energy at 298.15 K (Hartree): -366.047119
Heat capacity at 298.15 K (cal/mol K): 33.747
Atomization energy at 0 K (kcal/mol): -1977.925310743
Atomization energy at 298.15 K (kcal/mol): -1990.0983578341
Atomization enthalpy at 298.15 K (kcal/mol): -2001.360261857
Atomization free energy at 298.15 K (kcal/mol): -1843.3007849011