Molecule SMILES: OC12C3C=C4CC(C13)C24
Rotational constants A, B, C (GHz): 3.60238, 1.78605, 1.59335
Dipole moment mu (Debye): 0.3496
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 873.0344
Zero-point vibrational energy (Hartree): 0.136843
Internal energy at 0 K (Hartree): -384.579429
Internal energy at 298.15 K (Hartree): -384.572961
Enthalpy at 298.15 K (Hartree): -384.572017
Free energy at 298.15 K (Hartree): -384.609651
Heat capacity at 298.15 K (cal/mol K): 27.91
Atomization energy at 0 K (kcal/mol): -1718.4271214101
Atomization energy at 298.15 K (kcal/mol): -1729.4788099181
Atomization enthalpy at 298.15 K (kcal/mol): -1738.961725926
Atomization free energy at 298.15 K (kcal/mol): -1601.5077620031