Molecule SMILES: C1C2NC2C2=NON=C12
Rotational constants A, B, C (GHz): 4.04475, 1.60642, 1.25119
Dipole moment mu (Debye): 5.3819
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 932.6238
Zero-point vibrational energy (Hartree): 0.103822
Internal energy at 0 K (Hartree): -432.798886
Internal energy at 298.15 K (Hartree): -432.792878
Enthalpy at 298.15 K (Hartree): -432.791934
Free energy at 298.15 K (Hartree): -432.829235
Heat capacity at 298.15 K (cal/mol K): 24.184
Atomization energy at 0 K (kcal/mol): -1410.325849991
Atomization energy at 298.15 K (kcal/mol): -1418.99865188
Atomization enthalpy at 298.15 K (kcal/mol): -1426.7025798731
Atomization free energy at 298.15 K (kcal/mol): -1312.618306128