Molecule SMILES: C1Oc2c([nH]nc2O1)O
Rotational constants A, B, C (GHz): 3.423, 1.61136, 1.1071
Dipole moment mu (Debye): 3.1406
Isotropic polarizability alpha (Bohr^3): 60.04
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 987.7964
Zero-point vibrational energy (Hartree): 0.090937
Internal energy at 0 K (Hartree): -489.85752
Internal energy at 298.15 K (Hartree): -489.85028
Enthalpy at 298.15 K (Hartree): -489.849336
Free energy at 298.15 K (Hartree): -489.889188
Heat capacity at 298.15 K (cal/mol K): 26.749
Atomization energy at 0 K (kcal/mol): -1322.7142984291
Atomization energy at 298.15 K (kcal/mol): -1329.724828977
Atomization enthalpy at 298.15 K (kcal/mol): -1336.835760965
Atomization free energy at 298.15 K (kcal/mol): -1232.3159793981