Molecule SMILES: CC12OCC3CC1C23O
Rotational constants A, B, C (GHz): 2.2233, 1.95589, 1.56582
Dipole moment mu (Debye): 0.975
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 965.666
Zero-point vibrational energy (Hartree): 0.15924
Internal energy at 0 K (Hartree): -422.99593
Internal energy at 298.15 K (Hartree): -422.9879
Enthalpy at 298.15 K (Hartree): -422.986956
Free energy at 298.15 K (Hartree): -423.027857
Heat capacity at 298.15 K (cal/mol K): 31.884
Atomization energy at 0 K (kcal/mol): -1842.7667747421
Atomization energy at 298.15 K (kcal/mol): -1854.6147721711
Atomization enthalpy at 298.15 K (kcal/mol): -1865.283680189
Atomization free energy at 298.15 K (kcal/mol): -1713.290332736