Molecule SMILES: CC(O)CC(=O)C=O
Rotational constants A, B, C (GHz): 3.6793, 1.13956, 0.96275
Dipole moment mu (Debye): 1.2964
Isotropic polarizability alpha (Bohr^3): 61.88
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0992
HOMO-LUMO gap (Hartree): 0.154
Electronic spatial extent r2 (Bohr^2): 1191.0277
Zero-point vibrational energy (Hartree): 0.126533
Internal energy at 0 K (Hartree): -420.894574
Internal energy at 298.15 K (Hartree): -420.885365
Enthalpy at 298.15 K (Hartree): -420.884421
Free energy at 298.15 K (Hartree): -420.929401
Heat capacity at 298.15 K (cal/mol K): 31.714
Atomization energy at 0 K (kcal/mol): -1546.679790637
Atomization energy at 298.15 K (kcal/mol): -1555.121041705
Atomization enthalpy at 298.15 K (kcal/mol): -1564.011589217
Atomization free energy at 298.15 K (kcal/mol): -1441.2651812361