Molecule SMILES: C1C2C=CC3=C2N1N=C3
Rotational constants A, B, C (GHz): 3.35741, 2.27455, 1.53588
Dipole moment mu (Debye): 3.2312
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 818.199
Zero-point vibrational energy (Hartree): 0.11618
Internal energy at 0 K (Hartree): -379.599273
Internal energy at 298.15 K (Hartree): -379.593482
Enthalpy at 298.15 K (Hartree): -379.592537
Free energy at 298.15 K (Hartree): -379.629097
Heat capacity at 298.15 K (cal/mol K): 24.157
Atomization energy at 0 K (kcal/mol): -1570.346920081
Atomization energy at 298.15 K (kcal/mol): -1580.0456991851
Atomization enthalpy at 298.15 K (kcal/mol): -1588.341995674
Atomization free energy at 298.15 K (kcal/mol): -1466.1885836981