Molecule SMILES: CC1(OCC11CC1)C=O
Rotational constants A, B, C (GHz): 2.15562, 1.59537, 1.31626
Dipole moment mu (Debye): 2.5298
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1079.4223
Zero-point vibrational energy (Hartree): 0.156431
Internal energy at 0 K (Hartree): -423.003674
Internal energy at 298.15 K (Hartree): -422.994486
Enthalpy at 298.15 K (Hartree): -422.993542
Free energy at 298.15 K (Hartree): -423.037891
Heat capacity at 298.15 K (cal/mol K): 33.749
Atomization energy at 0 K (kcal/mol): -1847.6262044381
Atomization energy at 298.15 K (kcal/mol): -1858.7475464451
Atomization enthalpy at 298.15 K (kcal/mol): -1869.416454463
Atomization free energy at 298.15 K (kcal/mol): -1719.586758042