Molecule SMILES: CCC1=CCC2OCC12
Rotational constants A, B, C (GHz): 2.98748, 1.25726, 1.02077
Dipole moment mu (Debye): 1.8344
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1251.9705
Zero-point vibrational energy (Hartree): 0.183752
Internal energy at 0 K (Hartree): -387.092498
Internal energy at 298.15 K (Hartree): -387.084047
Enthalpy at 298.15 K (Hartree): -387.083103
Free energy at 298.15 K (Hartree): -387.125962
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -2039.697296703
Atomization energy at 298.15 K (kcal/mol): -2053.0588458401
Atomization enthalpy at 298.15 K (kcal/mol): -2064.913745868
Atomization free energy at 298.15 K (kcal/mol): -1898.0703979301