Molecule SMILES: Cc1cc(n[nH]1)C2CC2
Rotational constants A, B, C (GHz): 4.29178, 0.9899, 0.86374
Dipole moment mu (Debye): 2.3121
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1384.1986
Zero-point vibrational energy (Hartree): 0.160772
Internal energy at 0 K (Hartree): -382.090973
Internal energy at 298.15 K (Hartree): -382.082306
Enthalpy at 298.15 K (Hartree): -382.081362
Free energy at 298.15 K (Hartree): -382.125204
Heat capacity at 298.15 K (cal/mol K): 32.072
Atomization energy at 0 K (kcal/mol): -1878.207855553
Atomization energy at 298.15 K (kcal/mol): -1889.6561297491
Atomization enthalpy at 298.15 K (kcal/mol): -1900.325037767
Atomization free energy at 298.15 K (kcal/mol): -1750.0730277891