Molecule SMILES: COCC(O)C1CC1C
Rotational constants A, B, C (GHz): 2.66664, 0.93818, 0.76672
Dipole moment mu (Debye): 1.6202
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1590.0012
Zero-point vibrational energy (Hartree): 0.202973
Internal energy at 0 K (Hartree): -425.39834
Internal energy at 298.15 K (Hartree): -425.387212
Enthalpy at 298.15 K (Hartree): -425.386267
Free energy at 298.15 K (Hartree): -425.435426
Heat capacity at 298.15 K (cal/mol K): 39.364
Atomization energy at 0 K (kcal/mol): -2094.5974316041
Atomization energy at 298.15 K (kcal/mol): -2108.055617127
Atomization enthalpy at 298.15 K (kcal/mol): -2121.095881656
Atomization free energy at 298.15 K (kcal/mol): -1941.6163849851