Molecule SMILES: CN1N=CC(=N1)C1CN1
Rotational constants A, B, C (GHz): 4.16695, 1.09003, 0.92617
Dipole moment mu (Debye): 1.8892
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1263.1674
Zero-point vibrational energy (Hartree): 0.138541
Internal energy at 0 K (Hartree): -414.16823
Internal energy at 298.15 K (Hartree): -414.160035
Enthalpy at 298.15 K (Hartree): -414.15909
Free energy at 298.15 K (Hartree): -414.202616
Heat capacity at 298.15 K (cal/mol K): 28.946
Atomization energy at 0 K (kcal/mol): -1629.478975678
Atomization energy at 298.15 K (kcal/mol): -1639.445073616
Atomization enthalpy at 298.15 K (kcal/mol): -1648.927362115
Atomization free energy at 298.15 K (kcal/mol): -1514.196159743