Molecule SMILES: CC12COC3CC1C23O
Rotational constants A, B, C (GHz): 2.28331, 1.87768, 1.55794
Dipole moment mu (Debye): 2.1089
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 970.2253
Zero-point vibrational energy (Hartree): 0.159748
Internal energy at 0 K (Hartree): -422.994899
Internal energy at 298.15 K (Hartree): -422.987004
Enthalpy at 298.15 K (Hartree): -422.98606
Free energy at 298.15 K (Hartree): -423.026658
Heat capacity at 298.15 K (cal/mol K): 31.607
Atomization energy at 0 K (kcal/mol): -1842.119812963
Atomization energy at 298.15 K (kcal/mol): -1854.052524107
Atomization enthalpy at 298.15 K (kcal/mol): -1864.721432125
Atomization free energy at 298.15 K (kcal/mol): -1712.537949445