Molecule SMILES: CCC1C2OC2CC1=O
Rotational constants A, B, C (GHz): 2.73125, 1.44408, 1.0564
Dipole moment mu (Debye): 2.8164
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1166.7571
Zero-point vibrational energy (Hartree): 0.158775
Internal energy at 0 K (Hartree): -423.045012
Internal energy at 298.15 K (Hartree): -423.036549
Enthalpy at 298.15 K (Hartree): -423.035605
Free energy at 298.15 K (Hartree): -423.078577
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -1873.5661714801
Atomization energy at 298.15 K (kcal/mol): -1885.142457512
Atomization enthalpy at 298.15 K (kcal/mol): -1895.81136553
Atomization free energy at 298.15 K (kcal/mol): -1745.117589216