Molecule SMILES: NC1=NOC=C1C1CN1
Rotational constants A, B, C (GHz): 3.02339, 1.34348, 0.98215
Dipole moment mu (Debye): 2.6996
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1156.0035
Zero-point vibrational energy (Hartree): 0.126319
Internal energy at 0 K (Hartree): -434.027241
Internal energy at 298.15 K (Hartree): -434.01938
Enthalpy at 298.15 K (Hartree): -434.018436
Free energy at 298.15 K (Hartree): -434.060306
Heat capacity at 298.15 K (cal/mol K): 29.441
Atomization energy at 0 K (kcal/mol): -1553.278047772
Atomization energy at 298.15 K (kcal/mol): -1562.565180972
Atomization enthalpy at 298.15 K (kcal/mol): -1571.455100975
Atomization free energy at 298.15 K (kcal/mol): -1443.903856581