Molecule SMILES: CCC(CO)C(=O)C=O
Rotational constants A, B, C (GHz): 1.65707, 1.32525, 0.92352
Dipole moment mu (Debye): 1.6366
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0992
HOMO-LUMO gap (Hartree): 0.1522
Electronic spatial extent r2 (Bohr^2): 1354.3387
Zero-point vibrational energy (Hartree): 0.155566
Internal energy at 0 K (Hartree): -460.176946
Internal energy at 298.15 K (Hartree): -460.166263
Enthalpy at 298.15 K (Hartree): -460.165318
Free energy at 298.15 K (Hartree): -460.213897
Heat capacity at 298.15 K (cal/mol K): 36.497
Atomization energy at 0 K (kcal/mol): -1819.6800911231
Atomization energy at 298.15 K (kcal/mol): -1829.862679666
Atomization enthalpy at 298.15 K (kcal/mol): -1840.5309601751
Atomization free energy at 298.15 K (kcal/mol): -1693.100230661