Molecule SMILES: COC12CC3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.60265, 1.55938, 1.3908
Dipole moment mu (Debye): 0.9913
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 991.1022
Zero-point vibrational energy (Hartree): 0.159893
Internal energy at 0 K (Hartree): -385.803653
Internal energy at 298.15 K (Hartree): -385.796438
Enthalpy at 298.15 K (Hartree): -385.795494
Free energy at 298.15 K (Hartree): -385.835223
Heat capacity at 298.15 K (cal/mol K): 29.354
Atomization energy at 0 K (kcal/mol): -1858.787079512
Atomization energy at 298.15 K (kcal/mol): -1871.147124285
Atomization enthalpy at 298.15 K (kcal/mol): -1881.816032303
Atomization free energy at 298.15 K (kcal/mol): -1729.342640465