Molecule SMILES: CC1C2N1CC2(C)C#N
Rotational constants A, B, C (GHz): 2.30816, 1.69026, 1.18616
Dipole moment mu (Debye): 2.3036
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1095.6285
Zero-point vibrational energy (Hartree): 0.159133
Internal energy at 0 K (Hartree): -382.042285
Internal energy at 298.15 K (Hartree): -382.033517
Enthalpy at 298.15 K (Hartree): -382.032573
Free energy at 298.15 K (Hartree): -382.075306
Heat capacity at 298.15 K (cal/mol K): 33.327
Atomization energy at 0 K (kcal/mol): -1847.655697361
Atomization energy at 298.15 K (kcal/mol): -1859.0405931481
Atomization enthalpy at 298.15 K (kcal/mol): -1869.709501166
Atomization free energy at 298.15 K (kcal/mol): -1718.761583707