Molecule SMILES: N=C1C2OC3C4C(C23)N14
Rotational constants A, B, C (GHz): 3.07698, 2.20437, 1.70316
Dipole moment mu (Debye): 3.8228
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 802.7247
Zero-point vibrational energy (Hartree): 0.115391
Internal energy at 0 K (Hartree): -416.731181
Internal energy at 298.15 K (Hartree): -416.725485
Enthalpy at 298.15 K (Hartree): -416.72454
Free energy at 298.15 K (Hartree): -416.761109
Heat capacity at 298.15 K (cal/mol K): 23.988
Atomization energy at 0 K (kcal/mol): -1516.44452449
Atomization energy at 298.15 K (kcal/mol): -1526.20228944
Atomization enthalpy at 298.15 K (kcal/mol): -1534.498585929
Atomization free energy at 298.15 K (kcal/mol): -1412.095425371