Molecule SMILES: CN(C=N)c1cc[nH]n1
Rotational constants A, B, C (GHz): 4.20858, 1.10859, 0.88235
Dipole moment mu (Debye): 3.7207
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1266.8518
Zero-point vibrational energy (Hartree): 0.13845
Internal energy at 0 K (Hartree): -414.209344
Internal energy at 298.15 K (Hartree): -414.200888
Enthalpy at 298.15 K (Hartree): -414.199944
Free energy at 298.15 K (Hartree): -414.243066
Heat capacity at 298.15 K (cal/mol K): 30.824
Atomization energy at 0 K (kcal/mol): -1655.278380704
Atomization energy at 298.15 K (kcal/mol): -1665.080698793
Atomization enthalpy at 298.15 K (kcal/mol): -1674.563614801
Atomization free energy at 298.15 K (kcal/mol): -1539.578898793