Molecule SMILES: C1OC23C=CC4C2OC134
Rotational constants A, B, C (GHz): 3.01983, 2.29789, 1.72206
Dipole moment mu (Debye): 2.4328
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 796.2494
Zero-point vibrational energy (Hartree): 0.112241
Internal energy at 0 K (Hartree): -420.456782
Internal energy at 298.15 K (Hartree): -420.450764
Enthalpy at 298.15 K (Hartree): -420.44982
Free energy at 298.15 K (Hartree): -420.486669
Heat capacity at 298.15 K (cal/mol K): 25.725
Atomization energy at 0 K (kcal/mol): -1505.131792238
Atomization energy at 298.15 K (kcal/mol): -1514.688126799
Atomization enthalpy at 298.15 K (kcal/mol): -1522.985050797
Atomization free energy at 298.15 K (kcal/mol): -1401.1171554161