Molecule SMILES: CN(C=N)c1conn1
Rotational constants A, B, C (GHz): 4.29421, 1.10173, 0.88169
Dipole moment mu (Debye): 2.3474
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1231.6518
Zero-point vibrational energy (Hartree): 0.112862
Internal energy at 0 K (Hartree): -450.096739
Internal energy at 298.15 K (Hartree): -450.088581
Enthalpy at 298.15 K (Hartree): -450.087637
Free energy at 298.15 K (Hartree): -450.130233
Heat capacity at 298.15 K (cal/mol K): 28.98
Atomization energy at 0 K (kcal/mol): -1448.28449691
Atomization energy at 298.15 K (kcal/mol): -1456.496079684
Atomization enthalpy at 298.15 K (kcal/mol): -1464.793003682
Atomization free energy at 298.15 K (kcal/mol): -1345.556881047