Molecule SMILES: C1C=C2CC3C4OC13C24
Rotational constants A, B, C (GHz): 3.03398, 2.3331, 1.70855
Dipole moment mu (Debye): 1.577
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 816.0286
Zero-point vibrational energy (Hartree): 0.13746
Internal energy at 0 K (Hartree): -384.531966
Internal energy at 298.15 K (Hartree): -384.526101
Enthalpy at 298.15 K (Hartree): -384.525157
Free energy at 298.15 K (Hartree): -384.561625
Heat capacity at 298.15 K (cal/mol K): 26.085
Atomization energy at 0 K (kcal/mol): -1688.6436617431
Atomization energy at 298.15 K (kcal/mol): -1700.0737381781
Atomization enthalpy at 298.15 K (kcal/mol): -1709.556654186
Atomization free energy at 298.15 K (kcal/mol): -1571.3710147691