Molecule SMILES: C1CC2OC2C=CCO1
Rotational constants A, B, C (GHz): 2.26811, 1.8959, 1.28183
Dipole moment mu (Debye): 1.6999
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1027.5833
Zero-point vibrational energy (Hartree): 0.161264
Internal energy at 0 K (Hartree): -422.99657
Internal energy at 298.15 K (Hartree): -422.988972
Enthalpy at 298.15 K (Hartree): -422.988028
Free energy at 298.15 K (Hartree): -423.028354
Heat capacity at 298.15 K (cal/mol K): 30.222
Atomization energy at 0 K (kcal/mol): -1843.1683805021
Atomization energy at 298.15 K (kcal/mol): -1855.287461819
Atomization enthalpy at 298.15 K (kcal/mol): -1865.956369837
Atomization free energy at 298.15 K (kcal/mol): -1713.602204709