Molecule SMILES: CN1N=C(C)C=NC1=N
Rotational constants A, B, C (GHz): 3.1498, 1.45947, 1.00983
Dipole moment mu (Debye): 2.9784
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0691
HOMO-LUMO gap (Hartree): 0.1449
Electronic spatial extent r2 (Bohr^2): 1159.7101
Zero-point vibrational energy (Hartree): 0.136861
Internal energy at 0 K (Hartree): -414.204286
Internal energy at 298.15 K (Hartree): -414.195832
Enthalpy at 298.15 K (Hartree): -414.194888
Free energy at 298.15 K (Hartree): -414.237525
Heat capacity at 298.15 K (cal/mol K): 31.039
Atomization energy at 0 K (kcal/mol): -1652.104440182
Atomization energy at 298.15 K (kcal/mol): -1661.908013289
Atomization enthalpy at 298.15 K (kcal/mol): -1671.390929297
Atomization free energy at 298.15 K (kcal/mol): -1536.101871424