Molecule SMILES: CC1(C)COC1(C)C=O
Rotational constants A, B, C (GHz): 2.15923, 1.50564, 1.33817
Dipole moment mu (Debye): 3.5924
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1121.3145
Zero-point vibrational energy (Hartree): 0.178896
Internal energy at 0 K (Hartree): -424.223996
Internal energy at 298.15 K (Hartree): -424.213957
Enthalpy at 298.15 K (Hartree): -424.213012
Free energy at 298.15 K (Hartree): -424.258503
Heat capacity at 298.15 K (cal/mol K): 37.259
Atomization energy at 0 K (kcal/mol): -1985.5376224221
Atomization energy at 298.15 K (kcal/mol): -1997.902059758
Atomization enthalpy at 298.15 K (kcal/mol): -2009.756332277
Atomization free energy at 298.15 K (kcal/mol): -1844.309191864