Molecule SMILES: COCC(C)C(=O)C=O
Rotational constants A, B, C (GHz): 3.21301, 0.82562, 0.73855
Dipole moment mu (Debye): 1.2914
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0965
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 1575.3872
Zero-point vibrational energy (Hartree): 0.155039
Internal energy at 0 K (Hartree): -460.170591
Internal energy at 298.15 K (Hartree): -460.159929
Enthalpy at 298.15 K (Hartree): -460.158984
Free energy at 298.15 K (Hartree): -460.207377
Heat capacity at 298.15 K (cal/mol K): 35.992
Atomization energy at 0 K (kcal/mol): -1815.6922714281
Atomization energy at 298.15 K (kcal/mol): -1825.88803766
Atomization enthalpy at 298.15 K (kcal/mol): -1836.556318169
Atomization free energy at 298.15 K (kcal/mol): -1689.008871981