Molecule SMILES: CC12COCC1CO2
Rotational constants A, B, C (GHz): 3.03471, 2.28302, 1.80806
Dipole moment mu (Debye): 2.2585
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 816.1369
Zero-point vibrational energy (Hartree): 0.154821
Internal energy at 0 K (Hartree): -384.932695
Internal energy at 298.15 K (Hartree): -384.925565
Enthalpy at 298.15 K (Hartree): -384.924621
Free energy at 298.15 K (Hartree): -384.963743
Heat capacity at 298.15 K (cal/mol K): 27.613
Atomization energy at 0 K (kcal/mol): -1706.9342940751
Atomization energy at 298.15 K (kcal/mol): -1718.457869351
Atomization enthalpy at 298.15 K (kcal/mol): -1728.534408873
Atomization free energy at 298.15 K (kcal/mol): -1586.033390063