Molecule SMILES: CC1=CC(=N)C(N)=NO1
Rotational constants A, B, C (GHz): 3.1855, 1.38982, 0.97561
Dipole moment mu (Debye): 1.2556
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1168.6862
Zero-point vibrational energy (Hartree): 0.125013
Internal energy at 0 K (Hartree): -434.058766
Internal energy at 298.15 K (Hartree): -434.050568
Enthalpy at 298.15 K (Hartree): -434.049623
Free energy at 298.15 K (Hartree): -434.091405
Heat capacity at 298.15 K (cal/mol K): 31.247
Atomization energy at 0 K (kcal/mol): -1573.060268997
Atomization energy at 298.15 K (kcal/mol): -1582.135931664
Atomization enthalpy at 298.15 K (kcal/mol): -1591.025224158
Atomization free energy at 298.15 K (kcal/mol): -1463.4187589721