Molecule SMILES: CC1=NC=NC(=N)C=N1
Rotational constants A, B, C (GHz): 3.07298, 1.50961, 1.19806
Dipole moment mu (Debye): 1.6377
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0775
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1038.0099
Zero-point vibrational energy (Hartree): 0.113646
Internal energy at 0 K (Hartree): -413.00544
Internal energy at 298.15 K (Hartree): -412.997687
Enthalpy at 298.15 K (Hartree): -412.996743
Free energy at 298.15 K (Hartree): -413.037873
Heat capacity at 298.15 K (cal/mol K): 28.499
Atomization energy at 0 K (kcal/mol): -1527.669405482
Atomization energy at 298.15 K (kcal/mol): -1536.13575691
Atomization enthalpy at 298.15 K (kcal/mol): -1544.432680908
Atomization free energy at 298.15 K (kcal/mol): -1424.532026242