Molecule SMILES: CC(=O)C1CCC1C=O
Rotational constants A, B, C (GHz): 2.10838, 1.53466, 1.07617
Dipole moment mu (Debye): 4.2489
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1184.4041
Zero-point vibrational energy (Hartree): 0.156772
Internal energy at 0 K (Hartree): -423.045001
Internal energy at 298.15 K (Hartree): -423.035523
Enthalpy at 298.15 K (Hartree): -423.034579
Free energy at 298.15 K (Hartree): -423.080274
Heat capacity at 298.15 K (cal/mol K): 33.619
Atomization energy at 0 K (kcal/mol): -1873.5592688811
Atomization energy at 298.15 K (kcal/mol): -1884.498633278
Atomization enthalpy at 298.15 K (kcal/mol): -1895.167541296
Atomization free energy at 298.15 K (kcal/mol): -1746.182471989