Molecule SMILES: CC1(CC1)c2c[nH]nc2
Rotational constants A, B, C (GHz): 3.57397, 1.12489, 1.06539
Dipole moment mu (Debye): 2.1596
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1212.9417
Zero-point vibrational energy (Hartree): 0.161269
Internal energy at 0 K (Hartree): -382.082119
Internal energy at 298.15 K (Hartree): -382.073878
Enthalpy at 298.15 K (Hartree): -382.072934
Free energy at 298.15 K (Hartree): -382.115571
Heat capacity at 298.15 K (cal/mol K): 31.643
Atomization energy at 0 K (kcal/mol): -1872.651890867
Atomization energy at 298.15 K (kcal/mol): -1884.3674838971
Atomization enthalpy at 298.15 K (kcal/mol): -1895.036391915
Atomization free energy at 298.15 K (kcal/mol): -1744.0282335921