Molecule SMILES: CCC1CC2OC1C2=O
Rotational constants A, B, C (GHz): 2.89592, 1.25335, 1.0995
Dipole moment mu (Debye): 2.6977
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1185.4773
Zero-point vibrational energy (Hartree): 0.15948
Internal energy at 0 K (Hartree): -423.019306
Internal energy at 298.15 K (Hartree): -423.011106
Enthalpy at 298.15 K (Hartree): -423.010162
Free energy at 298.15 K (Hartree): -423.05232
Heat capacity at 298.15 K (cal/mol K): 31.262
Atomization energy at 0 K (kcal/mol): -1857.435425126
Atomization energy at 298.15 K (kcal/mol): -1869.176746025
Atomization enthalpy at 298.15 K (kcal/mol): -1879.845654043
Atomization free energy at 298.15 K (kcal/mol): -1728.6410854031