Molecule SMILES: C1C2C3C4COC13C24
Rotational constants A, B, C (GHz): 4.51078, 2.58603, 2.09968
Dipole moment mu (Debye): 1.4072
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 683.3857
Zero-point vibrational energy (Hartree): 0.132703
Internal energy at 0 K (Hartree): -346.501197
Internal energy at 298.15 K (Hartree): -346.495897
Enthalpy at 298.15 K (Hartree): -346.494953
Free energy at 298.15 K (Hartree): -346.530168
Heat capacity at 298.15 K (cal/mol K): 22.841
Atomization energy at 0 K (kcal/mol): -1573.18388827
Atomization energy at 298.15 K (kcal/mol): -1584.0793270371
Atomization enthalpy at 298.15 K (kcal/mol): -1592.969874549
Atomization free energy at 298.15 K (kcal/mol): -1464.6066335091