Molecule SMILES: CN1CCc2c1c[nH]c2
Rotational constants A, B, C (GHz): 2.98502, 1.62972, 1.08914
Dipole moment mu (Debye): 1.2348
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.1665
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1107.8628
Zero-point vibrational energy (Hartree): 0.162343
Internal energy at 0 K (Hartree): -382.097407
Internal energy at 298.15 K (Hartree): -382.089479
Enthalpy at 298.15 K (Hartree): -382.088535
Free energy at 298.15 K (Hartree): -382.129468
Heat capacity at 298.15 K (cal/mol K): 31.101
Atomization energy at 0 K (kcal/mol): -1882.245248459
Atomization energy at 298.15 K (kcal/mol): -1894.157251806
Atomization enthalpy at 298.15 K (kcal/mol): -1904.826159824
Atomization free energy at 298.15 K (kcal/mol): -1752.748726165