Molecule SMILES: C1N2C3C4OCOC13C24
Rotational constants A, B, C (GHz): 3.57628, 2.01087, 1.56265
Dipole moment mu (Debye): 0.9061
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 836.0687
Zero-point vibrational energy (Hartree): 0.126664
Internal energy at 0 K (Hartree): -437.764814
Internal energy at 298.15 K (Hartree): -437.758965
Enthalpy at 298.15 K (Hartree): -437.75802
Free energy at 298.15 K (Hartree): -437.794692
Heat capacity at 298.15 K (cal/mol K): 24.866
Atomization energy at 0 K (kcal/mol): -1549.477853268
Atomization energy at 298.15 K (kcal/mol): -1560.028162085
Atomization enthalpy at 298.15 K (kcal/mol): -1568.917454579
Atomization free energy at 298.15 K (kcal/mol): -1438.46398106