Molecule SMILES: C1CC2OC3C4C(C24)C13
Rotational constants A, B, C (GHz): 2.78812, 2.18228, 1.97276
Dipole moment mu (Debye): 1.4862
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 830.0203
Zero-point vibrational energy (Hartree): 0.164262
Internal energy at 0 K (Hartree): -385.879915
Internal energy at 298.15 K (Hartree): -385.874081
Enthalpy at 298.15 K (Hartree): -385.873137
Free energy at 298.15 K (Hartree): -385.909692
Heat capacity at 298.15 K (cal/mol K): 25.995
Atomization energy at 0 K (kcal/mol): -1906.64217087
Atomization energy at 298.15 K (kcal/mol): -1919.868805572
Atomization enthalpy at 298.15 K (kcal/mol): -1930.53771359
Atomization free energy at 298.15 K (kcal/mol): -1776.072608186