Molecule SMILES: CC12C3CC1OCC23O
Rotational constants A, B, C (GHz): 2.26248, 1.88429, 1.56162
Dipole moment mu (Debye): 1.9458
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 969.8692
Zero-point vibrational energy (Hartree): 0.159623
Internal energy at 0 K (Hartree): -422.99558
Internal energy at 298.15 K (Hartree): -422.987618
Enthalpy at 298.15 K (Hartree): -422.986674
Free energy at 298.15 K (Hartree): -423.027423
Heat capacity at 298.15 K (cal/mol K): 31.711
Atomization energy at 0 K (kcal/mol): -1842.5471465921
Atomization energy at 298.15 K (kcal/mol): -1854.4378146331
Atomization enthalpy at 298.15 K (kcal/mol): -1865.106722651
Atomization free energy at 298.15 K (kcal/mol): -1713.0179938301