Molecule SMILES: CC12OC3CC1(O)C23C
Rotational constants A, B, C (GHz): 1.848, 1.83214, 1.71443
Dipole moment mu (Debye): 0.874
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1005.9402
Zero-point vibrational energy (Hartree): 0.15733
Internal energy at 0 K (Hartree): -422.967466
Internal energy at 298.15 K (Hartree): -422.95866
Enthalpy at 298.15 K (Hartree): -422.957716
Free energy at 298.15 K (Hartree): -423.000244
Heat capacity at 298.15 K (cal/mol K): 33.869
Atomization energy at 0 K (kcal/mol): -1824.9053585661
Atomization energy at 298.15 K (kcal/mol): -1836.266409011
Atomization enthalpy at 298.15 K (kcal/mol): -1846.935317029
Atomization free energy at 298.15 K (kcal/mol): -1695.962926719