Molecule SMILES: OC12C3CC4CC(C13)C24
Rotational constants A, B, C (GHz): 3.16069, 1.75776, 1.55745
Dipole moment mu (Debye): 1.3319
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 925.871
Zero-point vibrational energy (Hartree): 0.16191
Internal energy at 0 K (Hartree): -385.848734
Internal energy at 298.15 K (Hartree): -385.842068
Enthalpy at 298.15 K (Hartree): -385.841124
Free energy at 298.15 K (Hartree): -385.879241
Heat capacity at 298.15 K (cal/mol K): 28.681
Atomization energy at 0 K (kcal/mol): -1887.075812741
Atomization energy at 298.15 K (kcal/mol): -1899.7803599551
Atomization enthalpy at 298.15 K (kcal/mol): -1910.449267973
Atomization free energy at 298.15 K (kcal/mol): -1756.9643316271