Molecule SMILES: C1C2C3N4CCOC13C24
Rotational constants A, B, C (GHz): 3.33759, 2.0281, 1.52766
Dipole moment mu (Debye): 0.3739
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 882.4102
Zero-point vibrational energy (Hartree): 0.150293
Internal energy at 0 K (Hartree): -401.84134
Internal energy at 298.15 K (Hartree): -401.835162
Enthalpy at 298.15 K (Hartree): -401.834218
Free energy at 298.15 K (Hartree): -401.871464
Heat capacity at 298.15 K (cal/mol K): 26.584
Atomization energy at 0 K (kcal/mol): -1733.831839851
Atomization energy at 298.15 K (kcal/mol): -1745.9534312041
Atomization enthalpy at 298.15 K (kcal/mol): -1756.029343217
Atomization free energy at 298.15 K (kcal/mol): -1609.857396757