Molecule SMILES: CC1(CC1)c2c[nH]cn2
Rotational constants A, B, C (GHz): 3.54909, 1.27948, 1.02238
Dipole moment mu (Debye): 3.2791
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1187.3613
Zero-point vibrational energy (Hartree): 0.161115
Internal energy at 0 K (Hartree): -382.104976
Internal energy at 298.15 K (Hartree): -382.096812
Enthalpy at 298.15 K (Hartree): -382.095867
Free energy at 298.15 K (Hartree): -382.137706
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1886.9948640801
Atomization energy at 298.15 K (kcal/mol): -1898.7587753031
Atomization enthalpy at 298.15 K (kcal/mol): -1909.427055812
Atomization free energy at 298.15 K (kcal/mol): -1757.9181453071