Molecule SMILES: CC1C=C(CN1C)C#N
Rotational constants A, B, C (GHz): 3.28588, 1.0721, 0.84824
Dipole moment mu (Debye): 4.4078
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1361.773
Zero-point vibrational energy (Hartree): 0.159031
Internal energy at 0 K (Hartree): -382.091353
Internal energy at 298.15 K (Hartree): -382.082222
Enthalpy at 298.15 K (Hartree): -382.081278
Free energy at 298.15 K (Hartree): -382.125261
Heat capacity at 298.15 K (cal/mol K): 33.46
Atomization energy at 0 K (kcal/mol): -1878.4463089731
Atomization energy at 298.15 K (kcal/mol): -1889.6034189931
Atomization enthalpy at 298.15 K (kcal/mol): -1900.272327011
Atomization free energy at 298.15 K (kcal/mol): -1750.1087958021