Molecule SMILES: CC1NC2(C)CC12C#N
Rotational constants A, B, C (GHz): 1.92318, 1.73561, 1.11456
Dipole moment mu (Debye): 3.6458
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1161.1183
Zero-point vibrational energy (Hartree): 0.15898
Internal energy at 0 K (Hartree): -382.055705
Internal energy at 298.15 K (Hartree): -382.046695
Enthalpy at 298.15 K (Hartree): -382.045751
Free energy at 298.15 K (Hartree): -382.089083
Heat capacity at 298.15 K (cal/mol K): 34.073
Atomization energy at 0 K (kcal/mol): -1856.076868141
Atomization energy at 298.15 K (kcal/mol): -1867.3099067501
Atomization enthalpy at 298.15 K (kcal/mol): -1877.978814768
Atomization free energy at 298.15 K (kcal/mol): -1727.4067752001