Molecule SMILES: C1C2C=CC3=C2N1C=N3
Rotational constants A, B, C (GHz): 3.27273, 2.35008, 1.55116
Dipole moment mu (Debye): 3.0736
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 812.8312
Zero-point vibrational energy (Hartree): 0.116311
Internal energy at 0 K (Hartree): -379.616733
Internal energy at 298.15 K (Hartree): -379.610938
Enthalpy at 298.15 K (Hartree): -379.609994
Free energy at 298.15 K (Hartree): -379.646575
Heat capacity at 298.15 K (cal/mol K): 24.1
Atomization energy at 0 K (kcal/mol): -1581.3032272211
Atomization energy at 298.15 K (kcal/mol): -1590.9994962891
Atomization enthalpy at 298.15 K (kcal/mol): -1599.296420287
Atomization free energy at 298.15 K (kcal/mol): -1477.1561860001