Molecule SMILES: OCC1=CCC2(O)CC12
Rotational constants A, B, C (GHz): 3.93185, 1.02541, 0.9148
Dipole moment mu (Debye): 1.4476
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1302.3003
Zero-point vibrational energy (Hartree): 0.15841
Internal energy at 0 K (Hartree): -423.012561
Internal energy at 298.15 K (Hartree): -423.00371
Enthalpy at 298.15 K (Hartree): -423.002766
Free energy at 298.15 K (Hartree): -423.045945
Heat capacity at 298.15 K (cal/mol K): 33.832
Atomization energy at 0 K (kcal/mol): -1853.2028769211
Atomization energy at 298.15 K (kcal/mol): -1864.5356894611
Atomization enthalpy at 298.15 K (kcal/mol): -1875.204597479
Atomization free energy at 298.15 K (kcal/mol): -1724.640715528