Molecule SMILES: O=CCC12OC1CC2=O
Rotational constants A, B, C (GHz): 3.16972, 1.16091, 0.94127
Dipole moment mu (Debye): 4.0052
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1204.8428
Zero-point vibrational energy (Hartree): 0.109428
Internal energy at 0 K (Hartree): -457.742756
Internal energy at 298.15 K (Hartree): -457.73437
Enthalpy at 298.15 K (Hartree): -457.733426
Free energy at 298.15 K (Hartree): -457.777045
Heat capacity at 298.15 K (cal/mol K): 29.603
Atomization energy at 0 K (kcal/mol): -1547.9071982411
Atomization energy at 298.15 K (kcal/mol): -1555.976963981
Atomization enthalpy at 298.15 K (kcal/mol): -1564.273887979
Atomization free energy at 298.15 K (kcal/mol): -1446.398832365