Molecule SMILES: CC1=CN=CC(=N)N=C1
Rotational constants A, B, C (GHz): 3.12927, 1.42646, 1.09686
Dipole moment mu (Debye): 3.3223
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0722
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1106.7664
Zero-point vibrational energy (Hartree): 0.125406
Internal energy at 0 K (Hartree): -396.944445
Internal energy at 298.15 K (Hartree): -396.936565
Enthalpy at 298.15 K (Hartree): -396.935621
Free energy at 298.15 K (Hartree): -396.976976
Heat capacity at 298.15 K (cal/mol K): 29.404
Atomization energy at 0 K (kcal/mol): -1637.998665371
Atomization energy at 298.15 K (kcal/mol): -1647.274503409
Atomization enthalpy at 298.15 K (kcal/mol): -1656.164423412
Atomization free energy at 298.15 K (kcal/mol): -1528.545408046