Molecule SMILES: C1C2C3CC4COC13C24
Rotational constants A, B, C (GHz): 3.01015, 2.14784, 1.71017
Dipole moment mu (Debye): 1.483
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0952
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 861.1343
Zero-point vibrational energy (Hartree): 0.163276
Internal energy at 0 K (Hartree): -385.835649
Internal energy at 298.15 K (Hartree): -385.829703
Enthalpy at 298.15 K (Hartree): -385.828759
Free energy at 298.15 K (Hartree): -385.865522
Heat capacity at 298.15 K (cal/mol K): 26.356
Atomization energy at 0 K (kcal/mol): -1878.8648574761
Atomization energy at 298.15 K (kcal/mol): -1892.0212111701
Atomization enthalpy at 298.15 K (kcal/mol): -1902.690119188
Atomization free energy at 298.15 K (kcal/mol): -1748.3555356561