Molecule SMILES: OC12CC34C=CC(C13)C24
Rotational constants A, B, C (GHz): 4.05126, 1.67573, 1.39641
Dipole moment mu (Debye): 1.3303
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 919.7044
Zero-point vibrational energy (Hartree): 0.136634
Internal energy at 0 K (Hartree): -384.578999
Internal energy at 298.15 K (Hartree): -384.572464
Enthalpy at 298.15 K (Hartree): -384.57152
Free energy at 298.15 K (Hartree): -384.609293
Heat capacity at 298.15 K (cal/mol K): 28.095
Atomization energy at 0 K (kcal/mol): -1718.1572925401
Atomization energy at 298.15 K (kcal/mol): -1729.1669379451
Atomization enthalpy at 298.15 K (kcal/mol): -1738.649853953
Atomization free energy at 298.15 K (kcal/mol): -1601.2831137811