Molecule SMILES: CC(=O)C1(CC1O)C=O
Rotational constants A, B, C (GHz): 2.19356, 1.57724, 1.08922
Dipole moment mu (Debye): 1.8922
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1123.3014
Zero-point vibrational energy (Hartree): 0.132734
Internal energy at 0 K (Hartree): -458.981807
Internal energy at 298.15 K (Hartree): -458.97272
Enthalpy at 298.15 K (Hartree): -458.971776
Free energy at 298.15 K (Hartree): -459.01567
Heat capacity at 298.15 K (cal/mol K): 33.454
Atomization energy at 0 K (kcal/mol): -1697.5712322861
Atomization energy at 298.15 K (kcal/mol): -1706.978219705
Atomization enthalpy at 298.15 K (kcal/mol): -1716.461135713
Atomization free energy at 298.15 K (kcal/mol): -1582.4245858041