Molecule SMILES: CC1(O)C2CC1(C)OC2
Rotational constants A, B, C (GHz): 2.10585, 1.86009, 1.59653
Dipole moment mu (Debye): 2.8185
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1009.6634
Zero-point vibrational energy (Hartree): 0.181527
Internal energy at 0 K (Hartree): -424.212914
Internal energy at 298.15 K (Hartree): -424.204086
Enthalpy at 298.15 K (Hartree): -424.203142
Free energy at 298.15 K (Hartree): -424.245376
Heat capacity at 298.15 K (cal/mol K): 35.321
Atomization energy at 0 K (kcal/mol): -1978.5835676841
Atomization energy at 298.15 K (kcal/mol): -1991.7079184191
Atomization enthalpy at 298.15 K (kcal/mol): -2003.562818447
Atomization free energy at 298.15 K (kcal/mol): -1836.0718812211