Molecule SMILES: CCC(=O)C1(O)CC1C
Rotational constants A, B, C (GHz): 2.508, 1.17588, 0.96305
Dipole moment mu (Debye): 1.9615
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1344.1825
Zero-point vibrational energy (Hartree): 0.179091
Internal energy at 0 K (Hartree): -424.241191
Internal energy at 298.15 K (Hartree): -424.230785
Enthalpy at 298.15 K (Hartree): -424.22984
Free energy at 298.15 K (Hartree): -424.276595
Heat capacity at 298.15 K (cal/mol K): 38.287
Atomization energy at 0 K (kcal/mol): -1996.3276396771
Atomization energy at 298.15 K (kcal/mol): -2008.46178121
Atomization enthalpy at 298.15 K (kcal/mol): -2020.3160537291
Atomization free energy at 298.15 K (kcal/mol): -1855.662084692