Molecule SMILES: CC1OC2COC2C=C1
Rotational constants A, B, C (GHz): 3.29584, 1.40177, 1.10514
Dipole moment mu (Debye): 1.9804
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1129.8737
Zero-point vibrational energy (Hartree): 0.159972
Internal energy at 0 K (Hartree): -423.010017
Internal energy at 298.15 K (Hartree): -423.002122
Enthalpy at 298.15 K (Hartree): -423.001178
Free energy at 298.15 K (Hartree): -423.042607
Heat capacity at 298.15 K (cal/mol K): 30.477
Atomization energy at 0 K (kcal/mol): -1851.6064940251
Atomization energy at 298.15 K (kcal/mol): -1863.539205169
Atomization enthalpy at 298.15 K (kcal/mol): -1874.208113187
Atomization free energy at 298.15 K (kcal/mol): -1722.546090486