Molecule SMILES: CCC(O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.74689, 1.57575, 1.10302
Dipole moment mu (Debye): 0.9376
Isotropic polarizability alpha (Bohr^3): 62.82
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.1093
HOMO-LUMO gap (Hartree): 0.1573
Electronic spatial extent r2 (Bohr^2): 1068.9955
Zero-point vibrational energy (Hartree): 0.127074
Internal energy at 0 K (Hartree): -420.895403
Internal energy at 298.15 K (Hartree): -420.886293
Enthalpy at 298.15 K (Hartree): -420.885348
Free energy at 298.15 K (Hartree): -420.929691
Heat capacity at 298.15 K (cal/mol K): 31.353
Atomization energy at 0 K (kcal/mol): -1547.1999955981
Atomization energy at 298.15 K (kcal/mol): -1555.703370057
Atomization enthalpy at 298.15 K (kcal/mol): -1564.5932900601
Atomization free energy at 298.15 K (kcal/mol): -1441.447158846