Molecule SMILES: CN=c1cnonc1N
Rotational constants A, B, C (GHz): 2.64595, 1.57825, 0.99527
Dipole moment mu (Debye): 3.3758
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1602
Electronic spatial extent r2 (Bohr^2): 1124.9744
Zero-point vibrational energy (Hartree): 0.111872
Internal energy at 0 K (Hartree): -450.059521
Internal energy at 298.15 K (Hartree): -450.051096
Enthalpy at 298.15 K (Hartree): -450.050152
Free energy at 298.15 K (Hartree): -450.093028
Heat capacity at 298.15 K (cal/mol K): 30.708
Atomization energy at 0 K (kcal/mol): -1424.929866948
Atomization energy at 298.15 K (kcal/mol): -1432.973904819
Atomization enthalpy at 298.15 K (kcal/mol): -1441.2708288171
Atomization free energy at 298.15 K (kcal/mol): -1322.210408702