Molecule SMILES: CCC(=O)C12CC1OC2
Rotational constants A, B, C (GHz): 3.55295, 1.07701, 0.9033
Dipole moment mu (Debye): 1.806
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1321.9338
Zero-point vibrational energy (Hartree): 0.157546
Internal energy at 0 K (Hartree): -423.004958
Internal energy at 298.15 K (Hartree): -422.995979
Enthalpy at 298.15 K (Hartree): -422.995035
Free energy at 298.15 K (Hartree): -423.039358
Heat capacity at 298.15 K (cal/mol K): 32.874
Atomization energy at 0 K (kcal/mol): -1848.4319259941
Atomization energy at 298.15 K (kcal/mol): -1859.684417382
Atomization enthalpy at 298.15 K (kcal/mol): -1870.3533254
Atomization free energy at 298.15 K (kcal/mol): -1720.507313745