Molecule SMILES: CCC(O)(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.31819, 1.28219, 1.05113
Dipole moment mu (Debye): 2.7384
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1262.9163
Zero-point vibrational energy (Hartree): 0.179101
Internal energy at 0 K (Hartree): -424.223377
Internal energy at 298.15 K (Hartree): -424.212975
Enthalpy at 298.15 K (Hartree): -424.21203
Free energy at 298.15 K (Hartree): -424.258846
Heat capacity at 298.15 K (cal/mol K): 37.853
Atomization energy at 0 K (kcal/mol): -1985.1491943511
Atomization energy at 298.15 K (kcal/mol): -1997.28584592
Atomization enthalpy at 298.15 K (kcal/mol): -2009.1401184391
Atomization free energy at 298.15 K (kcal/mol): -1844.524427451