Molecule SMILES: CCc1cc2n(c1)CC2
Rotational constants A, B, C (GHz): 4.99338, 0.97507, 0.87838
Dipole moment mu (Debye): 1.9505
Isotropic polarizability alpha (Bohr^3): 89.42
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1391.9914
Zero-point vibrational energy (Hartree): 0.172432
Internal energy at 0 K (Hartree): -366.022389
Internal energy at 298.15 K (Hartree): -366.013783
Enthalpy at 298.15 K (Hartree): -366.012839
Free energy at 298.15 K (Hartree): -366.05662
Heat capacity at 298.15 K (cal/mol K): 31.972
Atomization energy at 0 K (kcal/mol): -1983.774949641
Atomization energy at 298.15 K (kcal/mol): -1996.150682139
Atomization enthalpy at 298.15 K (kcal/mol): -2007.412586162
Atomization free energy at 298.15 K (kcal/mol): -1849.2627479101