Molecule SMILES: Cc1[nH]c2cc[nH]c2n1
Rotational constants A, B, C (GHz): 5.20576, 1.28701, 1.03858
Dipole moment mu (Debye): 1.5834
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.1783
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1113.3529
Zero-point vibrational energy (Hartree): 0.127513
Internal energy at 0 K (Hartree): -396.989353
Internal energy at 298.15 K (Hartree): -396.981785
Enthalpy at 298.15 K (Hartree): -396.980841
Free energy at 298.15 K (Hartree): -397.021385
Heat capacity at 298.15 K (cal/mol K): 29.027
Atomization energy at 0 K (kcal/mol): -1666.178839543
Atomization energy at 298.15 K (kcal/mol): -1675.650460389
Atomization enthalpy at 298.15 K (kcal/mol): -1684.540380392
Atomization free energy at 298.15 K (kcal/mol): -1556.412455227