Molecule SMILES: OCC1CC1C(O)C=O
Rotational constants A, B, C (GHz): 2.78111, 1.08883, 0.83817
Dipole moment mu (Debye): 3.1762
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1353.4008
Zero-point vibrational energy (Hartree): 0.157818
Internal energy at 0 K (Hartree): -460.151017
Internal energy at 298.15 K (Hartree): -460.141689
Enthalpy at 298.15 K (Hartree): -460.140745
Free energy at 298.15 K (Hartree): -460.185521
Heat capacity at 298.15 K (cal/mol K): 34.434
Atomization energy at 0 K (kcal/mol): -1803.4094102621
Atomization energy at 298.15 K (kcal/mol): -1814.4422735001
Atomization enthalpy at 298.15 K (kcal/mol): -1825.111181518
Atomization free energy at 298.15 K (kcal/mol): -1675.2940352771