Molecule SMILES: OC12CC3C4C(C1)C4C23
Rotational constants A, B, C (GHz): 3.05174, 1.88785, 1.62458
Dipole moment mu (Debye): 1.2246
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 897.0016
Zero-point vibrational energy (Hartree): 0.161622
Internal energy at 0 K (Hartree): -385.852846
Internal energy at 298.15 K (Hartree): -385.846205
Enthalpy at 298.15 K (Hartree): -385.845261
Free energy at 298.15 K (Hartree): -385.883268
Heat capacity at 298.15 K (cal/mol K): 28.833
Atomization energy at 0 K (kcal/mol): -1889.656129749
Atomization energy at 298.15 K (kcal/mol): -1902.3763646881
Atomization enthalpy at 298.15 K (kcal/mol): -1913.045272706
Atomization free energy at 298.15 K (kcal/mol): -1759.49131037