Molecule SMILES: CC1CC(CC1C)C#N
Rotational constants A, B, C (GHz): 2.99221, 1.06804, 0.8919
Dipole moment mu (Debye): 4.3985
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.3055
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.341
Electronic spatial extent r2 (Bohr^2): 1375.3146
Zero-point vibrational energy (Hartree): 0.195244
Internal energy at 0 K (Hartree): -367.255994
Internal energy at 298.15 K (Hartree): -367.246545
Enthalpy at 298.15 K (Hartree): -367.245601
Free energy at 298.15 K (Hartree): -367.290482
Heat capacity at 298.15 K (cal/mol K): 35.604
Atomization energy at 0 K (kcal/mol): -2130.021569672
Atomization energy at 298.15 K (kcal/mol): -2143.6454175711
Atomization enthalpy at 298.15 K (kcal/mol): -2156.093313604
Atomization free energy at 298.15 K (kcal/mol): -1982.2996759821