Molecule SMILES: CC12CC1C(C)(N2)C#N
Rotational constants A, B, C (GHz): 2.69539, 1.39238, 1.11969
Dipole moment mu (Debye): 4.7861
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1156.554
Zero-point vibrational energy (Hartree): 0.158513
Internal energy at 0 K (Hartree): -382.049605
Internal energy at 298.15 K (Hartree): -382.040706
Enthalpy at 298.15 K (Hartree): -382.039762
Free energy at 298.15 K (Hartree): -382.082649
Heat capacity at 298.15 K (cal/mol K): 34.22
Atomization energy at 0 K (kcal/mol): -1852.249063241
Atomization energy at 298.15 K (kcal/mol): -1863.5517553491
Atomization enthalpy at 298.15 K (kcal/mol): -1874.220663367
Atomization free energy at 298.15 K (kcal/mol): -1723.3693822941