Molecule SMILES: CC1OC2C3C4CC13C24
Rotational constants A, B, C (GHz): 3.20975, 1.83244, 1.44642
Dipole moment mu (Debye): 1.5143
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 948.3039
Zero-point vibrational energy (Hartree): 0.160865
Internal energy at 0 K (Hartree): -385.800632
Internal energy at 298.15 K (Hartree): -385.793886
Enthalpy at 298.15 K (Hartree): -385.792941
Free energy at 298.15 K (Hartree): -385.831364
Heat capacity at 298.15 K (cal/mol K): 28.404
Atomization energy at 0 K (kcal/mol): -1856.8913748231
Atomization energy at 298.15 K (kcal/mol): -1869.545721317
Atomization enthalpy at 298.15 K (kcal/mol): -1880.214001826
Atomization free energy at 298.15 K (kcal/mol): -1726.921083234