Molecule SMILES: O=CC12COC1CC2=O
Rotational constants A, B, C (GHz): 2.092, 1.75776, 1.3053
Dipole moment mu (Debye): 1.107
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1002.047
Zero-point vibrational energy (Hartree): 0.110588
Internal energy at 0 K (Hartree): -457.744545
Internal energy at 298.15 K (Hartree): -457.736527
Enthalpy at 298.15 K (Hartree): -457.735583
Free energy at 298.15 K (Hartree): -457.778011
Heat capacity at 298.15 K (cal/mol K): 28.542
Atomization energy at 0 K (kcal/mol): -1549.0298118421
Atomization energy at 298.15 K (kcal/mol): -1557.330500894
Atomization enthalpy at 298.15 K (kcal/mol): -1565.627424892
Atomization free energy at 298.15 K (kcal/mol): -1447.005006059