Molecule SMILES: C1N=C2OC3C4NC13C24
Rotational constants A, B, C (GHz): 3.23499, 2.36852, 1.7554
Dipole moment mu (Debye): 3.2886
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1578
Electronic spatial extent r2 (Bohr^2): 769.1063
Zero-point vibrational energy (Hartree): 0.113917
Internal energy at 0 K (Hartree): -416.611413
Internal energy at 298.15 K (Hartree): -416.60578
Enthalpy at 298.15 K (Hartree): -416.604836
Free energy at 298.15 K (Hartree): -416.640947
Heat capacity at 298.15 K (cal/mol K): 24.547
Atomization energy at 0 K (kcal/mol): -1441.2890265781
Atomization energy at 298.15 K (kcal/mol): -1451.086324595
Atomization enthalpy at 298.15 K (kcal/mol): -1459.383248593
Atomization free energy at 298.15 K (kcal/mol): -1336.692688913