Molecule SMILES: C1CCC(C1)C(=O)C=O
Rotational constants A, B, C (GHz): 2.95458, 1.14, 0.92045
Dipole moment mu (Debye): 1.3382
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0924
HOMO-LUMO gap (Hartree): 0.1559
Electronic spatial extent r2 (Bohr^2): 1292.805
Zero-point vibrational energy (Hartree): 0.15919
Internal energy at 0 K (Hartree): -423.063817
Internal energy at 298.15 K (Hartree): -423.054913
Enthalpy at 298.15 K (Hartree): -423.053969
Free energy at 298.15 K (Hartree): -423.099015
Heat capacity at 298.15 K (cal/mol K): 31.838
Atomization energy at 0 K (kcal/mol): -1885.366478225
Atomization energy at 298.15 K (kcal/mol): -1896.666032788
Atomization enthalpy at 298.15 K (kcal/mol): -1907.334940806
Atomization free energy at 298.15 K (kcal/mol): -1757.942618158