Molecule SMILES: CCC1(CC2OC12)OC
Rotational constants A, B, C (GHz): 2.33116, 1.43864, 1.15831
Dipole moment mu (Debye): 1.3186
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1178.3537
Zero-point vibrational energy (Hartree): 0.180378
Internal energy at 0 K (Hartree): -424.176534
Internal energy at 298.15 K (Hartree): -424.167136
Enthalpy at 298.15 K (Hartree): -424.166192
Free energy at 298.15 K (Hartree): -424.210451
Heat capacity at 298.15 K (cal/mol K): 35.306
Atomization energy at 0 K (kcal/mol): -1955.7547902641
Atomization energy at 298.15 K (kcal/mol): -1968.5214608691
Atomization enthalpy at 298.15 K (kcal/mol): -1980.3763608971
Atomization free energy at 298.15 K (kcal/mol): -1814.156129396