Molecule SMILES: CCC(=O)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.31597, 1.36962, 0.93508
Dipole moment mu (Debye): 1.1672
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1251.9541
Zero-point vibrational energy (Hartree): 0.13183
Internal energy at 0 K (Hartree): -458.963944
Internal energy at 298.15 K (Hartree): -458.954367
Enthalpy at 298.15 K (Hartree): -458.953422
Free energy at 298.15 K (Hartree): -459.00026
Heat capacity at 298.15 K (cal/mol K): 33.3
Atomization energy at 0 K (kcal/mol): -1686.3620390191
Atomization energy at 298.15 K (kcal/mol): -1695.461547028
Atomization enthalpy at 298.15 K (kcal/mol): -1704.943835527
Atomization free energy at 298.15 K (kcal/mol): -1572.7546721141