Molecule SMILES: C1C(CC1=O)CCC=O
Rotational constants A, B, C (GHz): 6.69549, 0.5798, 0.55732
Dipole moment mu (Debye): 0.226
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1894.0821
Zero-point vibrational energy (Hartree): 0.156348
Internal energy at 0 K (Hartree): -423.045812
Internal energy at 298.15 K (Hartree): -423.036309
Enthalpy at 298.15 K (Hartree): -423.035365
Free energy at 298.15 K (Hartree): -423.082067
Heat capacity at 298.15 K (cal/mol K): 33.445
Atomization energy at 0 K (kcal/mol): -1874.0681786801
Atomization energy at 298.15 K (kcal/mol): -1884.9918553521
Atomization enthalpy at 298.15 K (kcal/mol): -1895.66076337
Atomization free energy at 298.15 K (kcal/mol): -1747.307595626