Molecule SMILES: C1OC2CCCCC=C12
Rotational constants A, B, C (GHz): 2.76069, 1.50428, 1.06625
Dipole moment mu (Debye): 1.8857
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1167.8273
Zero-point vibrational energy (Hartree): 0.1852
Internal energy at 0 K (Hartree): -387.083386
Internal energy at 298.15 K (Hartree): -387.075525
Enthalpy at 298.15 K (Hartree): -387.07458
Free energy at 298.15 K (Hartree): -387.115578
Heat capacity at 298.15 K (cal/mol K): 31.297
Atomization energy at 0 K (kcal/mol): -2033.9794346951
Atomization energy at 298.15 K (kcal/mol): -2047.7112141421
Atomization enthalpy at 298.15 K (kcal/mol): -2059.565486661
Atomization free energy at 298.15 K (kcal/mol): -1891.5543444741