Molecule SMILES: CN=C(c1ccno1)N
Rotational constants A, B, C (GHz): 4.39401, 1.06072, 0.87037
Dipole moment mu (Debye): 5.085
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1293.5713
Zero-point vibrational energy (Hartree): 0.124582
Internal energy at 0 K (Hartree): -434.060558
Internal energy at 298.15 K (Hartree): -434.052107
Enthalpy at 298.15 K (Hartree): -434.051162
Free energy at 298.15 K (Hartree): -434.09412
Heat capacity at 298.15 K (cal/mol K): 30.709
Atomization energy at 0 K (kcal/mol): -1574.184765125
Atomization energy at 298.15 K (kcal/mol): -1583.101668015
Atomization enthalpy at 298.15 K (kcal/mol): -1591.990960509
Atomization free energy at 298.15 K (kcal/mol): -1465.122445907