Molecule SMILES: CC1(O)CC2OCC12C
Rotational constants A, B, C (GHz): 2.2705, 1.63708, 1.40372
Dipole moment mu (Debye): 1.6024
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1062.8636
Zero-point vibrational energy (Hartree): 0.180628
Internal energy at 0 K (Hartree): -424.19697
Internal energy at 298.15 K (Hartree): -424.187777
Enthalpy at 298.15 K (Hartree): -424.186833
Free energy at 298.15 K (Hartree): -424.230457
Heat capacity at 298.15 K (cal/mol K): 35.792
Atomization energy at 0 K (kcal/mol): -1968.5785641881
Atomization energy at 298.15 K (kcal/mol): -1981.473874138
Atomization enthalpy at 298.15 K (kcal/mol): -1993.328774166
Atomization free energy at 298.15 K (kcal/mol): -1826.7100744501