Molecule SMILES: CC1C(O)C1C(=O)CO
Rotational constants A, B, C (GHz): 2.94196, 1.01249, 0.97141
Dipole moment mu (Debye): 3.0807
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1318.5345
Zero-point vibrational energy (Hartree): 0.157117
Internal energy at 0 K (Hartree): -460.166192
Internal energy at 298.15 K (Hartree): -460.156631
Enthalpy at 298.15 K (Hartree): -460.155687
Free energy at 298.15 K (Hartree): -460.200765
Heat capacity at 298.15 K (cal/mol K): 35.206
Atomization energy at 0 K (kcal/mol): -1812.9318593371
Atomization energy at 298.15 K (kcal/mol): -1823.818512978
Atomization enthalpy at 298.15 K (kcal/mol): -1834.487420996
Atomization free energy at 298.15 K (kcal/mol): -1684.859782473