Molecule SMILES: c1cc-2cc[nH]cc2c1
Rotational constants A, B, C (GHz): 3.8964, 1.6216, 1.14505
Dipole moment mu (Debye): 4.1549
Isotropic polarizability alpha (Bohr^3): 90.8
HOMO energy (Hartree): -0.1683
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.1477
Electronic spatial extent r2 (Bohr^2): 1009.7044
Zero-point vibrational energy (Hartree): 0.12923
Internal energy at 0 K (Hartree): -363.682756
Internal energy at 298.15 K (Hartree): -363.676458
Enthalpy at 298.15 K (Hartree): -363.675514
Free energy at 298.15 K (Hartree): -363.713068
Heat capacity at 298.15 K (cal/mol K): 26.569
Atomization energy at 0 K (kcal/mol): -1771.337425272
Atomization energy at 298.15 K (kcal/mol): -1781.6072375661
Atomization enthalpy at 298.15 K (kcal/mol): -1790.497157569
Atomization free energy at 298.15 K (kcal/mol): -1661.107939314