Molecule SMILES: CC1CC2C(C1)C2C#N
Rotational constants A, B, C (GHz): 2.51301, 1.39127, 1.18433
Dipole moment mu (Debye): 4.0883
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2815
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1149.3932
Zero-point vibrational energy (Hartree): 0.17292
Internal energy at 0 K (Hartree): -366.040038
Internal energy at 298.15 K (Hartree): -366.03172
Enthalpy at 298.15 K (Hartree): -366.030776
Free energy at 298.15 K (Hartree): -366.072904
Heat capacity at 298.15 K (cal/mol K): 32.167
Atomization energy at 0 K (kcal/mol): -1994.849855982
Atomization energy at 298.15 K (kcal/mol): -2007.4063110721
Atomization enthalpy at 298.15 K (kcal/mol): -2018.668215095
Atomization free energy at 298.15 K (kcal/mol): -1859.4811044661