Molecule SMILES: N1C2C3OC4C3C1=NC24
Rotational constants A, B, C (GHz): 3.0711, 2.37481, 1.6604
Dipole moment mu (Debye): 2.1354
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.1648
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1179
Electronic spatial extent r2 (Bohr^2): 793.5666
Zero-point vibrational energy (Hartree): 0.114794
Internal energy at 0 K (Hartree): -416.726083
Internal energy at 298.15 K (Hartree): -416.720091
Enthalpy at 298.15 K (Hartree): -416.719147
Free energy at 298.15 K (Hartree): -416.756053
Heat capacity at 298.15 K (cal/mol K): 25.163
Atomization energy at 0 K (kcal/mol): -1513.2454836081
Atomization energy at 298.15 K (kcal/mol): -1522.817505894
Atomization enthalpy at 298.15 K (kcal/mol): -1531.114429892
Atomization free energy at 298.15 K (kcal/mol): -1408.922739867