Molecule SMILES: CC1(C)CC2NC12C#N
Rotational constants A, B, C (GHz): 2.27175, 1.58367, 1.27086
Dipole moment mu (Debye): 3.3833
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1087.1592
Zero-point vibrational energy (Hartree): 0.158853
Internal energy at 0 K (Hartree): -382.051751
Internal energy at 298.15 K (Hartree): -382.04296
Enthalpy at 298.15 K (Hartree): -382.042016
Free energy at 298.15 K (Hartree): -382.084672
Heat capacity at 298.15 K (cal/mol K): 33.853
Atomization energy at 0 K (kcal/mol): -1853.5956975551
Atomization energy at 298.15 K (kcal/mol): -1864.9661606351
Atomization enthalpy at 298.15 K (kcal/mol): -1875.635068653
Atomization free energy at 298.15 K (kcal/mol): -1724.6388330011