Molecule SMILES: C1Oc2c(oc(n2)O)O1
Rotational constants A, B, C (GHz): 5.14754, 1.33258, 1.07223
Dipole moment mu (Debye): 0.3949
Isotropic polarizability alpha (Bohr^3): 56.19
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1006.7665
Zero-point vibrational energy (Hartree): 0.078728
Internal energy at 0 K (Hartree): -509.736156
Internal energy at 298.15 K (Hartree): -509.729482
Enthalpy at 298.15 K (Hartree): -509.728538
Free energy at 298.15 K (Hartree): -509.76728
Heat capacity at 298.15 K (cal/mol K): 24.918
Atomization energy at 0 K (kcal/mol): -1258.8282346481
Atomization energy at 298.15 K (kcal/mol): -1265.305382546
Atomization enthalpy at 298.15 K (kcal/mol): -1271.8233185291
Atomization free energy at 298.15 K (kcal/mol): -1174.826114854