Molecule SMILES: C1OC23C1OC1C2CC31
Rotational constants A, B, C (GHz): 3.12302, 2.03664, 1.51825
Dipole moment mu (Debye): 0.6354
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 876.2107
Zero-point vibrational energy (Hartree): 0.137791
Internal energy at 0 K (Hartree): -421.714176
Internal energy at 298.15 K (Hartree): -421.708084
Enthalpy at 298.15 K (Hartree): -421.70714
Free energy at 298.15 K (Hartree): -421.744287
Heat capacity at 298.15 K (cal/mol K): 26.05
Atomization energy at 0 K (kcal/mol): -1666.3062238701
Atomization energy at 298.15 K (kcal/mol): -1677.593228253
Atomization enthalpy at 298.15 K (kcal/mol): -1687.076144261
Atomization free energy at 298.15 K (kcal/mol): -1549.061187292