Molecule SMILES: OC12COC1C(C2)C=O
Rotational constants A, B, C (GHz): 2.95476, 1.33192, 1.08875
Dipole moment mu (Debye): 0.9107
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1112.6139
Zero-point vibrational energy (Hartree): 0.134479
Internal energy at 0 K (Hartree): -458.931235
Internal energy at 298.15 K (Hartree): -458.923004
Enthalpy at 298.15 K (Hartree): -458.922059
Free energy at 298.15 K (Hartree): -458.964711
Heat capacity at 298.15 K (cal/mol K): 30.608
Atomization energy at 0 K (kcal/mol): -1665.8368471381
Atomization energy at 298.15 K (kcal/mol): -1675.780982261
Atomization enthalpy at 298.15 K (kcal/mol): -1685.26327076
Atomization free energy at 298.15 K (kcal/mol): -1550.447354673