Molecule SMILES: C1Cc2c(n[nH]n2)OC1
Rotational constants A, B, C (GHz): 3.492, 1.63473, 1.15691
Dipole moment mu (Debye): 2.0452
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1007.3545
Zero-point vibrational energy (Hartree): 0.129001
Internal energy at 0 K (Hartree): -434.081439
Internal energy at 298.15 K (Hartree): -434.074746
Enthalpy at 298.15 K (Hartree): -434.073802
Free energy at 298.15 K (Hartree): -434.112506
Heat capacity at 298.15 K (cal/mol K): 26.306
Atomization energy at 0 K (kcal/mol): -1587.287780554
Atomization energy at 298.15 K (kcal/mol): -1597.307844266
Atomization enthalpy at 298.15 K (kcal/mol): -1606.197764269
Atomization free energy at 298.15 K (kcal/mol): -1476.659826381