Molecule SMILES: C1Oc2c([nH]nc2O)O1
Rotational constants A, B, C (GHz): 3.44848, 1.6001, 1.10487
Dipole moment mu (Debye): 2.1013
Isotropic polarizability alpha (Bohr^3): 59.95
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 990.2549
Zero-point vibrational energy (Hartree): 0.091145
Internal energy at 0 K (Hartree): -489.854351
Internal energy at 298.15 K (Hartree): -489.847247
Enthalpy at 298.15 K (Hartree): -489.846303
Free energy at 298.15 K (Hartree): -489.885828
Heat capacity at 298.15 K (cal/mol K): 26.579
Atomization energy at 0 K (kcal/mol): -1320.725722408
Atomization energy at 298.15 K (kcal/mol): -1327.82159418
Atomization enthalpy at 298.15 K (kcal/mol): -1334.932526168
Atomization free energy at 298.15 K (kcal/mol): -1230.207549158