Molecule SMILES: CC1OC2C1C2(C)O
Rotational constants A, B, C (GHz): 4.29496, 1.49496, 1.39215
Dipole moment mu (Debye): 0.4414
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 968.8272
Zero-point vibrational energy (Hartree): 0.151605
Internal energy at 0 K (Hartree): -384.897316
Internal energy at 298.15 K (Hartree): -384.889109
Enthalpy at 298.15 K (Hartree): -384.888165
Free energy at 298.15 K (Hartree): -384.929222
Heat capacity at 298.15 K (cal/mol K): 31.498
Atomization energy at 0 K (kcal/mol): -1684.733653164
Atomization energy at 298.15 K (kcal/mol): -1695.581401247
Atomization enthalpy at 298.15 K (kcal/mol): -1705.657940769
Atomization free energy at 298.15 K (kcal/mol): -1564.371151874