Molecule SMILES: OCC1CC2OC1C=C2
Rotational constants A, B, C (GHz): 3.30561, 1.28641, 1.21676
Dipole moment mu (Debye): 2.5107
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1091.5718
Zero-point vibrational energy (Hartree): 0.161284
Internal energy at 0 K (Hartree): -423.014091
Internal energy at 298.15 K (Hartree): -423.006477
Enthalpy at 298.15 K (Hartree): -423.005533
Free energy at 298.15 K (Hartree): -423.046236
Heat capacity at 298.15 K (cal/mol K): 30.242
Atomization energy at 0 K (kcal/mol): -1854.1629656911
Atomization energy at 298.15 K (kcal/mol): -1866.272006864
Atomization enthalpy at 298.15 K (kcal/mol): -1876.940914882
Atomization free energy at 298.15 K (kcal/mol): -1724.8233206471