Molecule SMILES: OC1(CCC1C=O)C=O
Rotational constants A, B, C (GHz): 2.44743, 1.27352, 1.05701
Dipole moment mu (Debye): 3.7391
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1172.7983
Zero-point vibrational energy (Hartree): 0.133279
Internal energy at 0 K (Hartree): -458.967428
Internal energy at 298.15 K (Hartree): -458.958506
Enthalpy at 298.15 K (Hartree): -458.957561
Free energy at 298.15 K (Hartree): -459.001666
Heat capacity at 298.15 K (cal/mol K): 32.302
Atomization energy at 0 K (kcal/mol): -1688.5482803751
Atomization energy at 298.15 K (kcal/mol): -1698.0588067791
Atomization enthalpy at 298.15 K (kcal/mol): -1707.5410952781
Atomization free energy at 298.15 K (kcal/mol): -1573.6369497681