Molecule SMILES: OCC12CC(C1)(C2)C=O
Rotational constants A, B, C (GHz): 4.9183, 0.90151, 0.87279
Dipole moment mu (Debye): 3.4348
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1352.0261
Zero-point vibrational energy (Hartree): 0.158152
Internal energy at 0 K (Hartree): -422.97978
Internal energy at 298.15 K (Hartree): -422.970899
Enthalpy at 298.15 K (Hartree): -422.969955
Free energy at 298.15 K (Hartree): -423.013884
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -1832.6325043921
Atomization energy at 298.15 K (kcal/mol): -1843.9464916621
Atomization enthalpy at 298.15 K (kcal/mol): -1854.61539968
Atomization free energy at 298.15 K (kcal/mol): -1704.522149479