Molecule SMILES: OC1CCC2OC1C=C2
Rotational constants A, B, C (GHz): 2.67914, 1.74952, 1.45915
Dipole moment mu (Debye): 2.048
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 967.2959
Zero-point vibrational energy (Hartree): 0.161966
Internal energy at 0 K (Hartree): -423.033351
Internal energy at 298.15 K (Hartree): -423.02608
Enthalpy at 298.15 K (Hartree): -423.025136
Free energy at 298.15 K (Hartree): -423.064598
Heat capacity at 298.15 K (cal/mol K): 29.961
Atomization energy at 0 K (kcal/mol): -1866.248789031
Atomization energy at 298.15 K (kcal/mol): -1878.573065791
Atomization enthalpy at 298.15 K (kcal/mol): -1889.241973809
Atomization free energy at 298.15 K (kcal/mol): -1736.345640905