Molecule SMILES: C1C2OC3=C(OC=C3)C12
Rotational constants A, B, C (GHz): 4.04207, 1.6306, 1.2691
Dipole moment mu (Debye): 0.7078
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 944.8476
Zero-point vibrational energy (Hartree): 0.115121
Internal energy at 0 K (Hartree): -420.615451
Internal energy at 298.15 K (Hartree): -420.609269
Enthalpy at 298.15 K (Hartree): -420.608325
Free energy at 298.15 K (Hartree): -420.645877
Heat capacity at 298.15 K (cal/mol K): 25.423
Atomization energy at 0 K (kcal/mol): -1604.6980177591
Atomization energy at 298.15 K (kcal/mol): -1614.1514408441
Atomization enthalpy at 298.15 K (kcal/mol): -1622.448364842
Atomization free energy at 298.15 K (kcal/mol): -1501.021608288