Molecule SMILES: CCC1CC1(O)COC
Rotational constants A, B, C (GHz): 4.62047, 0.71323, 0.68635
Dipole moment mu (Debye): 1.8004
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1776.6566
Zero-point vibrational energy (Hartree): 0.203121
Internal energy at 0 K (Hartree): -425.405015
Internal energy at 298.15 K (Hartree): -425.394174
Enthalpy at 298.15 K (Hartree): -425.393229
Free energy at 298.15 K (Hartree): -425.441216
Heat capacity at 298.15 K (cal/mol K): 39.289
Atomization energy at 0 K (kcal/mol): -2098.7860541791
Atomization energy at 298.15 K (kcal/mol): -2112.4243347851
Atomization enthalpy at 298.15 K (kcal/mol): -2125.4645993141
Atomization free energy at 298.15 K (kcal/mol): -1945.2496620951