Molecule SMILES: CCC(=O)C1CC1OC
Rotational constants A, B, C (GHz): 3.0698, 0.92769, 0.84781
Dipole moment mu (Debye): 2.6933
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1503.9514
Zero-point vibrational energy (Hartree): 0.179533
Internal energy at 0 K (Hartree): -424.224529
Internal energy at 298.15 K (Hartree): -424.214119
Enthalpy at 298.15 K (Hartree): -424.213175
Free energy at 298.15 K (Hartree): -424.261046
Heat capacity at 298.15 K (cal/mol K): 36.663
Atomization energy at 0 K (kcal/mol): -1985.8720847191
Atomization energy at 298.15 K (kcal/mol): -1998.003716216
Atomization enthalpy at 298.15 K (kcal/mol): -2009.858616244
Atomization free energy at 298.15 K (kcal/mol): -1845.9049472511