Molecule SMILES: CC1(C)NC1(CN)C#N
Rotational constants A, B, C (GHz): 2.08491, 1.49636, 1.02156
Dipole moment mu (Debye): 4.1823
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1237.6601
Zero-point vibrational energy (Hartree): 0.170024
Internal energy at 0 K (Hartree): -399.318578
Internal energy at 298.15 K (Hartree): -399.308346
Enthalpy at 298.15 K (Hartree): -399.307402
Free energy at 298.15 K (Hartree): -399.353393
Heat capacity at 298.15 K (cal/mol K): 37.467
Atomization energy at 0 K (kcal/mol): -1872.08525024
Atomization energy at 298.15 K (kcal/mol): -1883.439398086
Atomization enthalpy at 298.15 K (kcal/mol): -1894.701302109
Atomization free energy at 298.15 K (kcal/mol): -1737.323299927