Molecule SMILES: CC1(C)CC2(NC12)C#N
Rotational constants A, B, C (GHz): 3.47587, 1.15415, 1.02998
Dipole moment mu (Debye): 3.6284
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1216.5619
Zero-point vibrational energy (Hartree): 0.158853
Internal energy at 0 K (Hartree): -382.051347
Internal energy at 298.15 K (Hartree): -382.042577
Enthalpy at 298.15 K (Hartree): -382.041633
Free energy at 298.15 K (Hartree): -382.084311
Heat capacity at 298.15 K (cal/mol K): 33.838
Atomization energy at 0 K (kcal/mol): -1853.3421839191
Atomization energy at 298.15 K (kcal/mol): -1864.7258246881
Atomization enthalpy at 298.15 K (kcal/mol): -1875.394732706
Atomization free energy at 298.15 K (kcal/mol): -1724.4123022521