Molecule SMILES: c1c2c(ncn1)CC=C2
Rotational constants A, B, C (GHz): 3.97096, 1.64591, 1.17197
Dipole moment mu (Debye): 2.928
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 979.7228
Zero-point vibrational energy (Hartree): 0.116838
Internal energy at 0 K (Hartree): -379.744797
Internal energy at 298.15 K (Hartree): -379.738675
Enthalpy at 298.15 K (Hartree): -379.737731
Free energy at 298.15 K (Hartree): -379.775146
Heat capacity at 298.15 K (cal/mol K): 24.687
Atomization energy at 0 K (kcal/mol): -1661.664539797
Atomization energy at 298.15 K (kcal/mol): -1671.1556134221
Atomization enthalpy at 298.15 K (kcal/mol): -1679.45253742
Atomization free energy at 298.15 K (kcal/mol): -1557.8356456391