Molecule SMILES: CC1N2C(C)CC12C#N
Rotational constants A, B, C (GHz): 2.94038, 1.26967, 1.04854
Dipole moment mu (Debye): 4.9332
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1199.3812
Zero-point vibrational energy (Hartree): 0.159067
Internal energy at 0 K (Hartree): -382.043721
Internal energy at 298.15 K (Hartree): -382.034836
Enthalpy at 298.15 K (Hartree): -382.033892
Free energy at 298.15 K (Hartree): -382.076901
Heat capacity at 298.15 K (cal/mol K): 33.578
Atomization energy at 0 K (kcal/mol): -1848.556800285
Atomization energy at 298.15 K (kcal/mol): -1859.868277519
Atomization enthalpy at 298.15 K (kcal/mol): -1870.537185537
Atomization free energy at 298.15 K (kcal/mol): -1719.7624605621