Molecule SMILES: O1C2C3OC4C2C1C34
Rotational constants A, B, C (GHz): 4.65183, 2.65185, 2.43381
Dipole moment mu (Debye): 1.3306
Isotropic polarizability alpha (Bohr^3): 57.76
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 611.4725
Zero-point vibrational energy (Hartree): 0.110078
Internal energy at 0 K (Hartree): -382.458824
Internal energy at 298.15 K (Hartree): -382.454198
Enthalpy at 298.15 K (Hartree): -382.453254
Free energy at 298.15 K (Hartree): -382.487313
Heat capacity at 298.15 K (cal/mol K): 20.096
Atomization energy at 0 K (kcal/mol): -1410.261216564
Atomization energy at 298.15 K (kcal/mol): -1419.8018634
Atomization enthalpy at 298.15 K (kcal/mol): -1427.506418902
Atomization free energy at 298.15 K (kcal/mol): -1314.496440565