Molecule SMILES: CC(O)CC(=O)C1CC1
Rotational constants A, B, C (GHz): 4.34033, 0.786, 0.722
Dipole moment mu (Debye): 3.6031
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1637.0377
Zero-point vibrational energy (Hartree): 0.180854
Internal energy at 0 K (Hartree): -424.243788
Internal energy at 298.15 K (Hartree): -424.23394
Enthalpy at 298.15 K (Hartree): -424.232995
Free energy at 298.15 K (Hartree): -424.27939
Heat capacity at 298.15 K (cal/mol K): 36.22
Atomization energy at 0 K (kcal/mol): -1997.9572805501
Atomization energy at 298.15 K (kcal/mol): -2010.4415721051
Atomization enthalpy at 298.15 K (kcal/mol): -2022.295844624
Atomization free energy at 298.15 K (kcal/mol): -1857.415972347