Molecule SMILES: CC1(C)CC1CC#N
Rotational constants A, B, C (GHz): 4.6981, 1.05952, 0.99023
Dipole moment mu (Debye): 4.2929
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1230.4852
Zero-point vibrational energy (Hartree): 0.164241
Internal energy at 0 K (Hartree): -327.94068
Internal energy at 298.15 K (Hartree): -327.931697
Enthalpy at 298.15 K (Hartree): -327.930753
Free energy at 298.15 K (Hartree): -327.974318
Heat capacity at 298.15 K (cal/mol K): 32.912
Atomization energy at 0 K (kcal/mol): -1836.349867708
Atomization energy at 298.15 K (kcal/mol): -1847.5998490601
Atomization enthalpy at 298.15 K (kcal/mol): -1858.269384587
Atomization free energy at 298.15 K (kcal/mol): -1710.592671545