Molecule SMILES: OCC1(O)C=CC2OC12
Rotational constants A, B, C (GHz): 3.05417, 1.34076, 1.27785
Dipole moment mu (Debye): 1.5774
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1047.1192
Zero-point vibrational energy (Hartree): 0.135186
Internal energy at 0 K (Hartree): -458.933937
Internal energy at 298.15 K (Hartree): -458.925764
Enthalpy at 298.15 K (Hartree): -458.924819
Free energy at 298.15 K (Hartree): -458.9664
Heat capacity at 298.15 K (cal/mol K): 31.644
Atomization energy at 0 K (kcal/mol): -1667.5323764561
Atomization energy at 298.15 K (kcal/mol): -1677.5129071011
Atomization enthalpy at 298.15 K (kcal/mol): -1686.9951956
Atomization free energy at 298.15 K (kcal/mol): -1551.5072173741