Molecule SMILES: CN=C(c1nnon1)N
Rotational constants A, B, C (GHz): 4.66989, 1.06103, 0.87007
Dipole moment mu (Debye): 3.8912
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0815
HOMO-LUMO gap (Hartree): 0.1703
Electronic spatial extent r2 (Bohr^2): 1252.5568
Zero-point vibrational energy (Hartree): 0.099896
Internal energy at 0 K (Hartree): -466.12797
Internal energy at 298.15 K (Hartree): -466.119666
Enthalpy at 298.15 K (Hartree): -466.118722
Free energy at 298.15 K (Hartree): -466.161397
Heat capacity at 298.15 K (cal/mol K): 29.443
Atomization energy at 0 K (kcal/mol): -1319.278059145
Atomization energy at 298.15 K (kcal/mol): -1326.508845352
Atomization enthalpy at 298.15 K (kcal/mol): -1334.212773345
Atomization free energy at 298.15 K (kcal/mol): -1222.885774146