Molecule SMILES: CC1COC1C1(O)CC1
Rotational constants A, B, C (GHz): 2.46246, 1.45633, 1.16697
Dipole moment mu (Debye): 1.1865
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1154.0707
Zero-point vibrational energy (Hartree): 0.181183
Internal energy at 0 K (Hartree): -424.190958
Internal energy at 298.15 K (Hartree): -424.181581
Enthalpy at 298.15 K (Hartree): -424.180636
Free energy at 298.15 K (Hartree): -424.225224
Heat capacity at 298.15 K (cal/mol K): 35.395
Atomization energy at 0 K (kcal/mol): -1964.8059800801
Atomization energy at 298.15 K (kcal/mol): -1977.585828374
Atomization enthalpy at 298.15 K (kcal/mol): -1989.440100893
Atomization free energy at 298.15 K (kcal/mol): -1823.4263198531