Molecule SMILES: CN=CNc1nc[nH]n1
Rotational constants A, B, C (GHz): 5.2132, 0.90582, 0.77543
Dipole moment mu (Debye): 1.6815
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1429.9945
Zero-point vibrational energy (Hartree): 0.126352
Internal energy at 0 K (Hartree): -430.268975
Internal energy at 298.15 K (Hartree): -430.260631
Enthalpy at 298.15 K (Hartree): -430.259687
Free energy at 298.15 K (Hartree): -430.302728
Heat capacity at 298.15 K (cal/mol K): 29.791
Atomization energy at 0 K (kcal/mol): -1544.093198539
Atomization energy at 298.15 K (kcal/mol): -1553.076617383
Atomization enthalpy at 298.15 K (kcal/mol): -1561.966537386
Atomization free energy at 298.15 K (kcal/mol): -1434.790543374