Molecule SMILES: O1C2C3OC4C1C4C23
Rotational constants A, B, C (GHz): 3.35822, 3.33511, 2.66907
Dipole moment mu (Debye): 1.8071
Isotropic polarizability alpha (Bohr^3): 57.55
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 600.8141
Zero-point vibrational energy (Hartree): 0.110117
Internal energy at 0 K (Hartree): -382.498798
Internal energy at 298.15 K (Hartree): -382.493994
Enthalpy at 298.15 K (Hartree): -382.49305
Free energy at 298.15 K (Hartree): -382.527407
Heat capacity at 298.15 K (cal/mol K): 20.748
Atomization energy at 0 K (kcal/mol): -1435.3452613301
Atomization energy at 298.15 K (kcal/mol): -1444.774211564
Atomization enthalpy at 298.15 K (kcal/mol): -1452.478767066
Atomization free energy at 298.15 K (kcal/mol): -1339.655786411