Molecule SMILES: Cc1cc([nH]c1)C2CC2
Rotational constants A, B, C (GHz): 5.26813, 0.90832, 0.82981
Dipole moment mu (Debye): 1.6789
Isotropic polarizability alpha (Bohr^3): 89.21
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1451.4911
Zero-point vibrational energy (Hartree): 0.171962
Internal energy at 0 K (Hartree): -366.043791
Internal energy at 298.15 K (Hartree): -366.034922
Enthalpy at 298.15 K (Hartree): -366.033977
Free energy at 298.15 K (Hartree): -366.077765
Heat capacity at 298.15 K (cal/mol K): 33.576
Atomization energy at 0 K (kcal/mol): -1997.204897259
Atomization energy at 298.15 K (kcal/mol): -2009.41559489
Atomization enthalpy at 298.15 K (kcal/mol): -2020.676871404
Atomization free energy at 298.15 K (kcal/mol): -1862.531425715