Molecule SMILES: CC1C2OC2(CO)C1O
Rotational constants A, B, C (GHz): 2.87912, 1.21455, 1.09445
Dipole moment mu (Debye): 1.7878
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1196.8294
Zero-point vibrational energy (Hartree): 0.157281
Internal energy at 0 K (Hartree): -460.118292
Internal energy at 298.15 K (Hartree): -460.108848
Enthalpy at 298.15 K (Hartree): -460.107904
Free energy at 298.15 K (Hartree): -460.152594
Heat capacity at 298.15 K (cal/mol K): 34.709
Atomization energy at 0 K (kcal/mol): -1782.8741782371
Atomization energy at 298.15 K (kcal/mol): -1793.8342504311
Atomization enthalpy at 298.15 K (kcal/mol): -1804.503158449
Atomization free energy at 298.15 K (kcal/mol): -1654.6320464341