Molecule SMILES: C1C2C3CC4OCC13C24
Rotational constants A, B, C (GHz): 3.08181, 2.09081, 1.68941
Dipole moment mu (Debye): 1.553
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0993
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 864.2201
Zero-point vibrational energy (Hartree): 0.163516
Internal energy at 0 K (Hartree): -385.837232
Internal energy at 298.15 K (Hartree): -385.831297
Enthalpy at 298.15 K (Hartree): -385.830353
Free energy at 298.15 K (Hartree): -385.8671
Heat capacity at 298.15 K (cal/mol K): 26.231
Atomization energy at 0 K (kcal/mol): -1879.858204223
Atomization energy at 298.15 K (kcal/mol): -1893.0214605161
Atomization enthalpy at 298.15 K (kcal/mol): -1903.690368534
Atomization free energy at 298.15 K (kcal/mol): -1749.3457448581