Molecule SMILES: O1C=NC2C3C4C1C2N34
Rotational constants A, B, C (GHz): 3.48768, 2.1402, 1.70677
Dipole moment mu (Debye): 1.065
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 785.913
Zero-point vibrational energy (Hartree): 0.116939
Internal energy at 0 K (Hartree): -416.756456
Internal energy at 298.15 K (Hartree): -416.750955
Enthalpy at 298.15 K (Hartree): -416.750011
Free energy at 298.15 K (Hartree): -416.786112
Heat capacity at 298.15 K (cal/mol K): 23.099
Atomization energy at 0 K (kcal/mol): -1532.3048144651
Atomization energy at 298.15 K (kcal/mol): -1542.18494367
Atomization enthalpy at 298.15 K (kcal/mol): -1550.481867668
Atomization free energy at 298.15 K (kcal/mol): -1427.7850328981