Molecule SMILES: C1C2C3OC4CCC13C24
Rotational constants A, B, C (GHz): 3.0804, 2.09781, 1.69127
Dipole moment mu (Debye): 1.4954
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0987
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 867.2124
Zero-point vibrational energy (Hartree): 0.163279
Internal energy at 0 K (Hartree): -385.843436
Internal energy at 298.15 K (Hartree): -385.837445
Enthalpy at 298.15 K (Hartree): -385.836501
Free energy at 298.15 K (Hartree): -385.873364
Heat capacity at 298.15 K (cal/mol K): 26.44
Atomization energy at 0 K (kcal/mol): -1883.751270059
Atomization energy at 298.15 K (kcal/mol): -1896.879385848
Atomization enthalpy at 298.15 K (kcal/mol): -1907.548293866
Atomization free energy at 298.15 K (kcal/mol): -1753.276461234