Molecule SMILES: CC1(Cn2c1ncc2)C
Rotational constants A, B, C (GHz): 3.35299, 1.35579, 1.23067
Dipole moment mu (Debye): 3.5775
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1103.5529
Zero-point vibrational energy (Hartree): 0.160494
Internal energy at 0 K (Hartree): -382.083119
Internal energy at 298.15 K (Hartree): -382.074797
Enthalpy at 298.15 K (Hartree): -382.073853
Free energy at 298.15 K (Hartree): -382.116197
Heat capacity at 298.15 K (cal/mol K): 31.589
Atomization energy at 0 K (kcal/mol): -1873.279399867
Atomization energy at 298.15 K (kcal/mol): -1884.9441646681
Atomization enthalpy at 298.15 K (kcal/mol): -1895.613072686
Atomization free energy at 298.15 K (kcal/mol): -1744.421054226