Molecule SMILES: C1C2OC3=C(C=CO3)C12
Rotational constants A, B, C (GHz): 4.1228, 1.62112, 1.26976
Dipole moment mu (Debye): 1.8455
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.1907
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 945.0297
Zero-point vibrational energy (Hartree): 0.115123
Internal energy at 0 K (Hartree): -420.618848
Internal energy at 298.15 K (Hartree): -420.612657
Enthalpy at 298.15 K (Hartree): -420.611713
Free energy at 298.15 K (Hartree): -420.649255
Heat capacity at 298.15 K (cal/mol K): 25.473
Atomization energy at 0 K (kcal/mol): -1606.8296658321
Atomization energy at 298.15 K (kcal/mol): -1616.277441336
Atomization enthalpy at 298.15 K (kcal/mol): -1624.574365334
Atomization free energy at 298.15 K (kcal/mol): -1503.14133369