Molecule SMILES: c1[nH]c2c(n1)[nH]c(n2)O
Rotational constants A, B, C (GHz): 5.44687, 1.33428, 1.07174
Dipole moment mu (Debye): 1.4866
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1012.5789
Zero-point vibrational energy (Hartree): 0.093431
Internal energy at 0 K (Hartree): -448.976077
Internal energy at 298.15 K (Hartree): -448.969433
Enthalpy at 298.15 K (Hartree): -448.968489
Free energy at 298.15 K (Hartree): -449.006857
Heat capacity at 298.15 K (cal/mol K): 25.974
Atomization energy at 0 K (kcal/mol): -1372.910625866
Atomization energy at 298.15 K (kcal/mol): -1380.295151778
Atomization enthalpy at 298.15 K (kcal/mol): -1387.406083766
Atomization free energy at 298.15 K (kcal/mol): -1281.850912349