Molecule SMILES: CN=C1NN=C(C)C=N1
Rotational constants A, B, C (GHz): 5.08988, 1.03731, 0.87098
Dipole moment mu (Debye): 2.6713
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.1368
Electronic spatial extent r2 (Bohr^2): 1328.3615
Zero-point vibrational energy (Hartree): 0.13644
Internal energy at 0 K (Hartree): -414.197167
Internal energy at 298.15 K (Hartree): -414.188375
Enthalpy at 298.15 K (Hartree): -414.187431
Free energy at 298.15 K (Hartree): -414.23124
Heat capacity at 298.15 K (cal/mol K): 31.386
Atomization energy at 0 K (kcal/mol): -1647.637203611
Atomization energy at 298.15 K (kcal/mol): -1657.228678676
Atomization enthalpy at 298.15 K (kcal/mol): -1666.711594684
Atomization free energy at 298.15 K (kcal/mol): -1532.157977359