Molecule SMILES: CC1C2(O)C3OC1(C)C23
Rotational constants A, B, C (GHz): 2.53258, 1.67355, 1.34551
Dipole moment mu (Debye): 0.5541
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1034.6324
Zero-point vibrational energy (Hartree): 0.156957
Internal energy at 0 K (Hartree): -422.964785
Internal energy at 298.15 K (Hartree): -422.956129
Enthalpy at 298.15 K (Hartree): -422.955185
Free energy at 298.15 K (Hartree): -422.997294
Heat capacity at 298.15 K (cal/mol K): 33.911
Atomization energy at 0 K (kcal/mol): -1823.2230069371
Atomization energy at 298.15 K (kcal/mol): -1834.678183732
Atomization enthalpy at 298.15 K (kcal/mol): -1845.34709175
Atomization free energy at 298.15 K (kcal/mol): -1694.111775169