Molecule SMILES: c1c[nH]c2c1[nH]c(c2)O
Rotational constants A, B, C (GHz): 5.20714, 1.25668, 1.01236
Dipole moment mu (Debye): 1.4021
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.1559
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1092.9118
Zero-point vibrational energy (Hartree): 0.115111
Internal energy at 0 K (Hartree): -416.850293
Internal energy at 298.15 K (Hartree): -416.842655
Enthalpy at 298.15 K (Hartree): -416.841711
Free energy at 298.15 K (Hartree): -416.881933
Heat capacity at 298.15 K (cal/mol K): 29.689
Atomization energy at 0 K (kcal/mol): -1591.1883764981
Atomization energy at 298.15 K (kcal/mol): -1599.7275189701
Atomization enthalpy at 298.15 K (kcal/mol): -1608.024442968
Atomization free energy at 298.15 K (kcal/mol): -1487.9135727871