Molecule SMILES: CC1(CO1)C12CC1OC2
Rotational constants A, B, C (GHz): 3.04356, 1.39629, 1.13865
Dipole moment mu (Debye): 2.7081
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1114.8508
Zero-point vibrational energy (Hartree): 0.15789
Internal energy at 0 K (Hartree): -422.958438
Internal energy at 298.15 K (Hartree): -422.950098
Enthalpy at 298.15 K (Hartree): -422.949154
Free energy at 298.15 K (Hartree): -422.991522
Heat capacity at 298.15 K (cal/mol K): 32.13
Atomization energy at 0 K (kcal/mol): -1819.2402073141
Atomization energy at 298.15 K (kcal/mol): -1830.8936769531
Atomization enthalpy at 298.15 K (kcal/mol): -1841.562584971
Atomization free energy at 298.15 K (kcal/mol): -1690.489793221