Molecule SMILES: OC1CC2C3OC1C23O
Rotational constants A, B, C (GHz): 3.06747, 1.46645, 1.42197
Dipole moment mu (Debye): 2.1318
Isotropic polarizability alpha (Bohr^3): 66.29
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 975.9594
Zero-point vibrational energy (Hartree): 0.136775
Internal energy at 0 K (Hartree): -458.915279
Internal energy at 298.15 K (Hartree): -458.907987
Enthalpy at 298.15 K (Hartree): -458.907042
Free energy at 298.15 K (Hartree): -458.946749
Heat capacity at 298.15 K (cal/mol K): 29.61
Atomization energy at 0 K (kcal/mol): -1655.8243135341
Atomization energy at 298.15 K (kcal/mol): -1666.3576796081
Atomization enthalpy at 298.15 K (kcal/mol): -1675.839968107
Atomization free energy at 298.15 K (kcal/mol): -1539.176038015