Molecule SMILES: CC1(Cn2c1cnc2)C
Rotational constants A, B, C (GHz): 3.41653, 1.31141, 1.20153
Dipole moment mu (Debye): 4.1001
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1117.442
Zero-point vibrational energy (Hartree): 0.160796
Internal energy at 0 K (Hartree): -382.081527
Internal energy at 298.15 K (Hartree): -382.073339
Enthalpy at 298.15 K (Hartree): -382.072395
Free energy at 298.15 K (Hartree): -382.114138
Heat capacity at 298.15 K (cal/mol K): 31.379
Atomization energy at 0 K (kcal/mol): -1872.280405539
Atomization energy at 298.15 K (kcal/mol): -1884.029256546
Atomization enthalpy at 298.15 K (kcal/mol): -1894.698164564
Atomization free energy at 298.15 K (kcal/mol): -1743.1290131951