Molecule SMILES: CC12COC1(C)C2CO
Rotational constants A, B, C (GHz): 2.28249, 1.33942, 1.11646
Dipole moment mu (Debye): 1.773
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1216.9518
Zero-point vibrational energy (Hartree): 0.180194
Internal energy at 0 K (Hartree): -424.185048
Internal energy at 298.15 K (Hartree): -424.175056
Enthalpy at 298.15 K (Hartree): -424.174112
Free energy at 298.15 K (Hartree): -424.219676
Heat capacity at 298.15 K (cal/mol K): 36.717
Atomization energy at 0 K (kcal/mol): -1961.0974018901
Atomization energy at 298.15 K (kcal/mol): -1973.491332149
Atomization enthalpy at 298.15 K (kcal/mol): -1985.346232177
Atomization free energy at 298.15 K (kcal/mol): -1819.944899921