Molecule SMILES: COCC(O)CC(C)O
Rotational constants A, B, C (GHz): 4.15565, 0.62089, 0.61926
Dipole moment mu (Debye): 0.923
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1947.2794
Zero-point vibrational energy (Hartree): 0.202505
Internal energy at 0 K (Hartree): -462.552726
Internal energy at 298.15 K (Hartree): -462.541248
Enthalpy at 298.15 K (Hartree): -462.540304
Free energy at 298.15 K (Hartree): -462.589984
Heat capacity at 298.15 K (cal/mol K): 40.769
Atomization energy at 0 K (kcal/mol): -2054.8001833151
Atomization energy at 298.15 K (kcal/mol): -2068.038113179
Atomization enthalpy at 298.15 K (kcal/mol): -2081.079005217
Atomization free energy at 298.15 K (kcal/mol): -1901.671044572