Molecule SMILES: OCC12CC(O)(C1)C=C2
Rotational constants A, B, C (GHz): 3.75594, 1.16686, 1.0899
Dipole moment mu (Debye): 2.1232
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1161.4472
Zero-point vibrational energy (Hartree): 0.158498
Internal energy at 0 K (Hartree): -422.982593
Internal energy at 298.15 K (Hartree): -422.974133
Enthalpy at 298.15 K (Hartree): -422.973189
Free energy at 298.15 K (Hartree): -423.015325
Heat capacity at 298.15 K (cal/mol K): 33.504
Atomization energy at 0 K (kcal/mol): -1834.3976872091
Atomization energy at 298.15 K (kcal/mol): -1845.9758557681
Atomization enthalpy at 298.15 K (kcal/mol): -1856.644763786
Atomization free energy at 298.15 K (kcal/mol): -1705.426389948