Molecule SMILES: CCC1(CC(=O)O1)C=O
Rotational constants A, B, C (GHz): 2.73262, 1.22412, 1.01042
Dipole moment mu (Debye): 2.1607
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1201.607
Zero-point vibrational energy (Hartree): 0.133292
Internal energy at 0 K (Hartree): -459.004692
Internal energy at 298.15 K (Hartree): -458.995668
Enthalpy at 298.15 K (Hartree): -458.994723
Free energy at 298.15 K (Hartree): -459.038901
Heat capacity at 298.15 K (cal/mol K): 32.343
Atomization energy at 0 K (kcal/mol): -1711.9317757511
Atomization energy at 298.15 K (kcal/mol): -1721.3782962371
Atomization enthalpy at 298.15 K (kcal/mol): -1730.8605847361
Atomization free energy at 298.15 K (kcal/mol): -1597.0022473831