Molecule SMILES: COCC(O)C(C)O
Rotational constants A, B, C (GHz): 3.26499, 1.14138, 1.04281
Dipole moment mu (Debye): 1.9513
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1246.0015
Zero-point vibrational energy (Hartree): 0.17425
Internal energy at 0 K (Hartree): -423.263402
Internal energy at 298.15 K (Hartree): -423.253288
Enthalpy at 298.15 K (Hartree): -423.252344
Free energy at 298.15 K (Hartree): -423.298434
Heat capacity at 298.15 K (cal/mol K): 35.816
Atomization energy at 0 K (kcal/mol): -1777.437440261
Atomization energy at 298.15 K (kcal/mol): -1788.8650066601
Atomization enthalpy at 298.15 K (kcal/mol): -1800.127538192
Atomization free energy at 298.15 K (kcal/mol): -1645.409546661