Molecule SMILES: CC1CC1C1NC1C#N
Rotational constants A, B, C (GHz): 3.36085, 0.978, 0.82675
Dipole moment mu (Debye): 4.8229
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1409.0574
Zero-point vibrational energy (Hartree): 0.159259
Internal energy at 0 K (Hartree): -382.043865
Internal energy at 298.15 K (Hartree): -382.034795
Enthalpy at 298.15 K (Hartree): -382.033851
Free energy at 298.15 K (Hartree): -382.078589
Heat capacity at 298.15 K (cal/mol K): 33.364
Atomization energy at 0 K (kcal/mol): -1848.647161581
Atomization energy at 298.15 K (kcal/mol): -1859.84254965
Atomization enthalpy at 298.15 K (kcal/mol): -1870.511457668
Atomization free energy at 298.15 K (kcal/mol): -1720.8216957541