Molecule SMILES: OC1CCC(O)(C1)C=O
Rotational constants A, B, C (GHz): 2.87335, 1.27242, 1.14474
Dipole moment mu (Debye): 3.7707
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1133.6783
Zero-point vibrational energy (Hartree): 0.158411
Internal energy at 0 K (Hartree): -460.185355
Internal energy at 298.15 K (Hartree): -460.176432
Enthalpy at 298.15 K (Hartree): -460.175488
Free energy at 298.15 K (Hartree): -460.219381
Heat capacity at 298.15 K (cal/mol K): 33.766
Atomization energy at 0 K (kcal/mol): -1824.9568143041
Atomization energy at 298.15 K (kcal/mol): -1836.243818687
Atomization enthalpy at 298.15 K (kcal/mol): -1846.912726705
Atomization free energy at 298.15 K (kcal/mol): -1696.5414900171