Molecule SMILES: C1Oc2c(noc2O1)O
Rotational constants A, B, C (GHz): 3.47392, 1.61213, 1.11211
Dipole moment mu (Debye): 1.9858
Isotropic polarizability alpha (Bohr^3): 56.68
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 973.0032
Zero-point vibrational energy (Hartree): 0.078364
Internal energy at 0 K (Hartree): -509.704254
Internal energy at 298.15 K (Hartree): -509.69753
Enthalpy at 298.15 K (Hartree): -509.696586
Free energy at 298.15 K (Hartree): -509.735542
Heat capacity at 298.15 K (cal/mol K): 25.077
Atomization energy at 0 K (kcal/mol): -1238.80944253
Atomization energy at 298.15 K (kcal/mol): -1245.255214978
Atomization enthalpy at 298.15 K (kcal/mol): -1251.773150961
Atomization free energy at 298.15 K (kcal/mol): -1154.910234212