Molecule SMILES: CC1C2CC2CC1C#N
Rotational constants A, B, C (GHz): 2.21045, 1.66909, 1.32235
Dipole moment mu (Debye): 4.0695
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1071.0226
Zero-point vibrational energy (Hartree): 0.172956
Internal energy at 0 K (Hartree): -366.036233
Internal energy at 298.15 K (Hartree): -366.027994
Enthalpy at 298.15 K (Hartree): -366.027049
Free energy at 298.15 K (Hartree): -366.068773
Heat capacity at 298.15 K (cal/mol K): 32.227
Atomization energy at 0 K (kcal/mol): -1992.462184237
Atomization energy at 298.15 K (kcal/mol): -2005.0682125381
Atomization enthalpy at 298.15 K (kcal/mol): -2016.329489052
Atomization free energy at 298.15 K (kcal/mol): -1856.8888647871