Molecule SMILES: CC12CC(C1)NC2C#N
Rotational constants A, B, C (GHz): 2.60751, 1.62605, 1.25193
Dipole moment mu (Debye): 4.8569
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1051.4035
Zero-point vibrational energy (Hartree): 0.161372
Internal energy at 0 K (Hartree): -382.065787
Internal energy at 298.15 K (Hartree): -382.057923
Enthalpy at 298.15 K (Hartree): -382.056979
Free energy at 298.15 K (Hartree): -382.097875
Heat capacity at 298.15 K (cal/mol K): 31.239
Atomization energy at 0 K (kcal/mol): -1862.403413879
Atomization energy at 298.15 K (kcal/mol): -1874.3555778021
Atomization enthalpy at 298.15 K (kcal/mol): -1885.02448582
Atomization free energy at 298.15 K (kcal/mol): -1732.9238343281