Molecule SMILES: O=CCC12CC(O1)C2=O
Rotational constants A, B, C (GHz): 3.03502, 1.20379, 1.01783
Dipole moment mu (Debye): 4.2791
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1157.2213
Zero-point vibrational energy (Hartree): 0.109483
Internal energy at 0 K (Hartree): -457.710065
Internal energy at 298.15 K (Hartree): -457.701785
Enthalpy at 298.15 K (Hartree): -457.700841
Free energy at 298.15 K (Hartree): -457.744277
Heat capacity at 298.15 K (cal/mol K): 29.349
Atomization energy at 0 K (kcal/mol): -1527.3933015221
Atomization energy at 298.15 K (kcal/mol): -1535.529583216
Atomization enthalpy at 298.15 K (kcal/mol): -1543.8265072141
Atomization free energy at 298.15 K (kcal/mol): -1425.8366174531