Molecule SMILES: CC1C(O)C1COC=O
Rotational constants A, B, C (GHz): 3.35193, 0.90905, 0.81519
Dipole moment mu (Debye): 5.7679
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1437.7533
Zero-point vibrational energy (Hartree): 0.157244
Internal energy at 0 K (Hartree): -460.163753
Internal energy at 298.15 K (Hartree): -460.153876
Enthalpy at 298.15 K (Hartree): -460.152932
Free energy at 298.15 K (Hartree): -460.199281
Heat capacity at 298.15 K (cal/mol K): 34.933
Atomization energy at 0 K (kcal/mol): -1811.4013648861
Atomization energy at 298.15 K (kcal/mol): -1822.0897256831
Atomization enthalpy at 298.15 K (kcal/mol): -1832.758633701
Atomization free energy at 298.15 K (kcal/mol): -1683.928559117