Molecule SMILES: CC12COC1COC2=O
Rotational constants A, B, C (GHz): 2.23333, 1.92098, 1.42154
Dipole moment mu (Debye): 3.4344
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 969.1188
Zero-point vibrational energy (Hartree): 0.136582
Internal energy at 0 K (Hartree): -458.990925
Internal energy at 298.15 K (Hartree): -458.983132
Enthalpy at 298.15 K (Hartree): -458.982187
Free energy at 298.15 K (Hartree): -459.023314
Heat capacity at 298.15 K (cal/mol K): 29.158
Atomization energy at 0 K (kcal/mol): -1703.2928593481
Atomization energy at 298.15 K (kcal/mol): -1713.511843413
Atomization enthalpy at 298.15 K (kcal/mol): -1722.994131912
Atomization free energy at 298.15 K (kcal/mol): -1587.2212646001