Molecule SMILES: CN=C1NN=CC=C1
Rotational constants A, B, C (GHz): 5.05648, 1.64746, 1.2524
Dipole moment mu (Debye): 1.4358
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1536
Electronic spatial extent r2 (Bohr^2): 935.6419
Zero-point vibrational energy (Hartree): 0.121075
Internal energy at 0 K (Hartree): -358.850669
Internal energy at 298.15 K (Hartree): -358.843691
Enthalpy at 298.15 K (Hartree): -358.842746
Free energy at 298.15 K (Hartree): -358.881789
Heat capacity at 298.15 K (cal/mol K): 26.136
Atomization energy at 0 K (kcal/mol): -1483.001432335
Atomization energy at 298.15 K (kcal/mol): -1491.954103238
Atomization enthalpy at 298.15 K (kcal/mol): -1500.251027236
Atomization free energy at 298.15 K (kcal/mol): -1381.789878216