Molecule SMILES: OC1CC(O)C1CC=O
Rotational constants A, B, C (GHz): 2.86656, 1.04064, 0.93768
Dipole moment mu (Debye): 4.7043
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1303.7962
Zero-point vibrational energy (Hartree): 0.15765
Internal energy at 0 K (Hartree): -460.151113
Internal energy at 298.15 K (Hartree): -460.141838
Enthalpy at 298.15 K (Hartree): -460.140894
Free energy at 298.15 K (Hartree): -460.185882
Heat capacity at 298.15 K (cal/mol K): 34.157
Atomization energy at 0 K (kcal/mol): -1803.4696511261
Atomization energy at 298.15 K (kcal/mol): -1814.535772341
Atomization enthalpy at 298.15 K (kcal/mol): -1825.204680359
Atomization free energy at 298.15 K (kcal/mol): -1675.520566026