Molecule SMILES: CN=C(c1ccon1)N
Rotational constants A, B, C (GHz): 4.50524, 1.0482, 0.85558
Dipole moment mu (Debye): 0.8083
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1300.7825
Zero-point vibrational energy (Hartree): 0.124817
Internal energy at 0 K (Hartree): -434.068236
Internal energy at 298.15 K (Hartree): -434.059831
Enthalpy at 298.15 K (Hartree): -434.058887
Free energy at 298.15 K (Hartree): -434.101539
Heat capacity at 298.15 K (cal/mol K): 30.785
Atomization energy at 0 K (kcal/mol): -1579.002779227
Atomization energy at 298.15 K (kcal/mol): -1587.948547531
Atomization enthalpy at 298.15 K (kcal/mol): -1596.838467534
Atomization free energy at 298.15 K (kcal/mol): -1469.777935178