Molecule SMILES: CNC(C)C1=NNC=N1
Rotational constants A, B, C (GHz): 3.91413, 1.01244, 0.89376
Dipole moment mu (Debye): 2.5375
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1348.9276
Zero-point vibrational energy (Hartree): 0.161038
Internal energy at 0 K (Hartree): -415.403425
Internal energy at 298.15 K (Hartree): -415.394375
Enthalpy at 298.15 K (Hartree): -415.393431
Free energy at 298.15 K (Hartree): -415.438153
Heat capacity at 298.15 K (cal/mol K): 32.731
Atomization energy at 0 K (kcal/mol): -1776.723335019
Atomization energy at 298.15 K (kcal/mol): -1787.9300182501
Atomization enthalpy at 298.15 K (kcal/mol): -1798.598926268
Atomization free energy at 298.15 K (kcal/mol): -1648.28416539