Molecule SMILES: CC1OC2C(C)(O)C12C
Rotational constants A, B, C (GHz): 2.23313, 1.58175, 1.30008
Dipole moment mu (Debye): 1.7998
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1120.5972
Zero-point vibrational energy (Hartree): 0.179934
Internal energy at 0 K (Hartree): -424.19342
Internal energy at 298.15 K (Hartree): -424.183803
Enthalpy at 298.15 K (Hartree): -424.182859
Free energy at 298.15 K (Hartree): -424.226892
Heat capacity at 298.15 K (cal/mol K): 37.019
Atomization energy at 0 K (kcal/mol): -1966.3509072381
Atomization energy at 298.15 K (kcal/mol): -1978.980153372
Atomization enthalpy at 298.15 K (kcal/mol): -1990.8350534
Atomization free energy at 298.15 K (kcal/mol): -1824.4730048651