Molecule SMILES: CC1C2CCC2C1C#N
Rotational constants A, B, C (GHz): 2.18787, 1.68799, 1.29033
Dipole moment mu (Debye): 4.0357
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2833
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1080.2215
Zero-point vibrational energy (Hartree): 0.172151
Internal energy at 0 K (Hartree): -366.007617
Internal energy at 298.15 K (Hartree): -365.999171
Enthalpy at 298.15 K (Hartree): -365.998227
Free energy at 298.15 K (Hartree): -366.041219
Heat capacity at 298.15 K (cal/mol K): 32.216
Atomization energy at 0 K (kcal/mol): -1974.505386693
Atomization energy at 298.15 K (kcal/mol): -1986.9815206311
Atomization enthalpy at 298.15 K (kcal/mol): -1998.243424654
Atomization free energy at 298.15 K (kcal/mol): -1839.5984818011