Molecule SMILES: OC12C3C=C4CC1C4C23
Rotational constants A, B, C (GHz): 3.08114, 1.93603, 1.71448
Dipole moment mu (Debye): 1.3223
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 851.3392
Zero-point vibrational energy (Hartree): 0.137048
Internal energy at 0 K (Hartree): -384.579551
Internal energy at 298.15 K (Hartree): -384.573173
Enthalpy at 298.15 K (Hartree): -384.572229
Free energy at 298.15 K (Hartree): -384.609681
Heat capacity at 298.15 K (cal/mol K): 27.702
Atomization energy at 0 K (kcal/mol): -1718.503677508
Atomization energy at 298.15 K (kcal/mol): -1729.611841826
Atomization enthalpy at 298.15 K (kcal/mol): -1739.094757834
Atomization free energy at 298.15 K (kcal/mol): -1601.5265872731