Molecule SMILES: CCOC12C3C4C1N4C23
Rotational constants A, B, C (GHz): 5.10394, 1.03157, 1.00458
Dipole moment mu (Debye): 1.5136
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1247.7866
Zero-point vibrational energy (Hartree): 0.146261
Internal energy at 0 K (Hartree): -401.808791
Internal energy at 298.15 K (Hartree): -401.800873
Enthalpy at 298.15 K (Hartree): -401.799929
Free energy at 298.15 K (Hartree): -401.841905
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -1713.4070494101
Atomization energy at 298.15 K (kcal/mol): -1724.4367751031
Atomization enthalpy at 298.15 K (kcal/mol): -1734.512687116
Atomization free energy at 298.15 K (kcal/mol): -1591.308858226