Molecule SMILES: CN=C1NN=CC(N)=C1
Rotational constants A, B, C (GHz): 3.82788, 1.15115, 0.8906
Dipole moment mu (Debye): 3.137
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.1904
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 1277.8324
Zero-point vibrational energy (Hartree): 0.137756
Internal energy at 0 K (Hartree): -414.198442
Internal energy at 298.15 K (Hartree): -414.190018
Enthalpy at 298.15 K (Hartree): -414.189074
Free energy at 298.15 K (Hartree): -414.23116
Heat capacity at 298.15 K (cal/mol K): 32.123
Atomization energy at 0 K (kcal/mol): -1648.437277586
Atomization energy at 298.15 K (kcal/mol): -1658.259675963
Atomization enthalpy at 298.15 K (kcal/mol): -1667.742591971
Atomization free energy at 298.15 K (kcal/mol): -1532.107776639