Molecule SMILES: CC1(Cc2n1cnc2)C
Rotational constants A, B, C (GHz): 3.35354, 1.358, 1.23267
Dipole moment mu (Debye): 4.4183
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1096.0841
Zero-point vibrational energy (Hartree): 0.160533
Internal energy at 0 K (Hartree): -382.08683
Internal energy at 298.15 K (Hartree): -382.078687
Enthalpy at 298.15 K (Hartree): -382.077743
Free energy at 298.15 K (Hartree): -382.119368
Heat capacity at 298.15 K (cal/mol K): 31.48
Atomization energy at 0 K (kcal/mol): -1875.6080857661
Atomization energy at 298.15 K (kcal/mol): -1887.3851746781
Atomization enthalpy at 298.15 K (kcal/mol): -1898.054082696
Atomization free energy at 298.15 K (kcal/mol): -1746.4108852651