Molecule SMILES: OC1CC2OCC2C=C1
Rotational constants A, B, C (GHz): 3.29418, 1.2958, 1.03062
Dipole moment mu (Debye): 1.8008
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1162.6595
Zero-point vibrational energy (Hartree): 0.161107
Internal energy at 0 K (Hartree): -423.013686
Internal energy at 298.15 K (Hartree): -423.005891
Enthalpy at 298.15 K (Hartree): -423.004947
Free energy at 298.15 K (Hartree): -423.046114
Heat capacity at 298.15 K (cal/mol K): 30.57
Atomization energy at 0 K (kcal/mol): -1853.9088245461
Atomization energy at 298.15 K (kcal/mol): -1865.90428659
Atomization enthalpy at 298.15 K (kcal/mol): -1876.573194608
Atomization free energy at 298.15 K (kcal/mol): -1724.746764549