Molecule SMILES: CC1CC(=O)C(O)C1=O
Rotational constants A, B, C (GHz): 2.41444, 1.53302, 1.01905
Dipole moment mu (Debye): 3.7302
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1149.9078
Zero-point vibrational energy (Hartree): 0.133927
Internal energy at 0 K (Hartree): -459.006896
Internal energy at 298.15 K (Hartree): -458.998053
Enthalpy at 298.15 K (Hartree): -458.997109
Free energy at 298.15 K (Hartree): -459.040843
Heat capacity at 298.15 K (cal/mol K): 32.423
Atomization energy at 0 K (kcal/mol): -1713.3148055871
Atomization energy at 298.15 K (kcal/mol): -1722.8749052021
Atomization enthalpy at 298.15 K (kcal/mol): -1732.3578212101
Atomization free energy at 298.15 K (kcal/mol): -1598.220869861