Molecule SMILES: O1C2C3C4OC2C1C34
Rotational constants A, B, C (GHz): 4.19006, 2.86353, 2.5388
Dipole moment mu (Debye): 1.1311
Isotropic polarizability alpha (Bohr^3): 57.4
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 602.3457
Zero-point vibrational energy (Hartree): 0.110602
Internal energy at 0 K (Hartree): -382.497571
Internal energy at 298.15 K (Hartree): -382.492989
Enthalpy at 298.15 K (Hartree): -382.492045
Free energy at 298.15 K (Hartree): -382.526013
Heat capacity at 298.15 K (cal/mol K): 20.086
Atomization energy at 0 K (kcal/mol): -1434.575307787
Atomization energy at 298.15 K (kcal/mol): -1444.1435650191
Atomization enthalpy at 298.15 K (kcal/mol): -1451.848120521
Atomization free energy at 298.15 K (kcal/mol): -1338.781038865