Molecule SMILES: CC1COCC(O)C1C
Rotational constants A, B, C (GHz): 2.18142, 1.49113, 1.04692
Dipole moment mu (Debye): 0.3565
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1238.5697
Zero-point vibrational energy (Hartree): 0.206238
Internal energy at 0 K (Hartree): -425.436034
Internal energy at 298.15 K (Hartree): -425.426491
Enthalpy at 298.15 K (Hartree): -425.425546
Free energy at 298.15 K (Hartree): -425.469555
Heat capacity at 298.15 K (cal/mol K): 37.099
Atomization energy at 0 K (kcal/mol): -2118.2507558501
Atomization energy at 298.15 K (kcal/mol): -2132.703543138
Atomization enthalpy at 298.15 K (kcal/mol): -2145.743807667
Atomization free energy at 298.15 K (kcal/mol): -1963.032639646