Molecule SMILES: CC1(CO)CC(=O)C1O
Rotational constants A, B, C (GHz): 2.75001, 1.16108, 1.01737
Dipole moment mu (Debye): 1.8289
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1226.7826
Zero-point vibrational energy (Hartree): 0.156081
Internal energy at 0 K (Hartree): -460.16127
Internal energy at 298.15 K (Hartree): -460.15129
Enthalpy at 298.15 K (Hartree): -460.150346
Free energy at 298.15 K (Hartree): -460.196051
Heat capacity at 298.15 K (cal/mol K): 36.342
Atomization energy at 0 K (kcal/mol): -1809.8432600391
Atomization energy at 298.15 K (kcal/mol): -1820.4669874091
Atomization enthalpy at 298.15 K (kcal/mol): -1831.1358954271
Atomization free energy at 298.15 K (kcal/mol): -1681.9017050471