Molecule SMILES: O1C2C=CC3OC3C12
Rotational constants A, B, C (GHz): 3.46219, 2.73896, 1.8449
Dipole moment mu (Debye): 3.2018
Isotropic polarizability alpha (Bohr^3): 61.32
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 709.3054
Zero-point vibrational energy (Hartree): 0.108624
Internal energy at 0 K (Hartree): -382.501618
Internal energy at 298.15 K (Hartree): -382.49587
Enthalpy at 298.15 K (Hartree): -382.494925
Free energy at 298.15 K (Hartree): -382.531265
Heat capacity at 298.15 K (cal/mol K): 23.018
Atomization energy at 0 K (kcal/mol): -1437.1148367101
Atomization energy at 298.15 K (kcal/mol): -1445.9514184481
Atomization enthalpy at 298.15 K (kcal/mol): -1453.655346441
Atomization free energy at 298.15 K (kcal/mol): -1342.076716133