Molecule SMILES: O=C1COCC2CC2O1
Rotational constants A, B, C (GHz): 2.65045, 1.64319, 1.10249
Dipole moment mu (Debye): 3.6054
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1070.6624
Zero-point vibrational energy (Hartree): 0.136704
Internal energy at 0 K (Hartree): -458.960848
Internal energy at 298.15 K (Hartree): -458.953167
Enthalpy at 298.15 K (Hartree): -458.952223
Free energy at 298.15 K (Hartree): -458.993565
Heat capacity at 298.15 K (cal/mol K): 29.089
Atomization energy at 0 K (kcal/mol): -1684.4192711551
Atomization energy at 298.15 K (kcal/mol): -1694.708536228
Atomization enthalpy at 298.15 K (kcal/mol): -1704.191452236
Atomization free energy at 298.15 K (kcal/mol): -1568.553499359