Molecule SMILES: CC(O)CC1CC(=O)C1
Rotational constants A, B, C (GHz): 4.46122, 0.7606, 0.68049
Dipole moment mu (Debye): 4.4965
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1656.6325
Zero-point vibrational energy (Hartree): 0.179859
Internal energy at 0 K (Hartree): -424.239112
Internal energy at 298.15 K (Hartree): -424.229186
Enthalpy at 298.15 K (Hartree): -424.228242
Free energy at 298.15 K (Hartree): -424.274719
Heat capacity at 298.15 K (cal/mol K): 36.601
Atomization energy at 0 K (kcal/mol): -1995.023048466
Atomization energy at 298.15 K (kcal/mol): -2007.4583943191
Atomization enthalpy at 298.15 K (kcal/mol): -2019.313294347
Atomization free energy at 298.15 K (kcal/mol): -1854.4848778081