Molecule SMILES: CN1N=CC(=N)C(C)=N1
Rotational constants A, B, C (GHz): 3.05907, 1.45889, 1.00018
Dipole moment mu (Debye): 2.3757
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1166.6813
Zero-point vibrational energy (Hartree): 0.136477
Internal energy at 0 K (Hartree): -414.17945
Internal energy at 298.15 K (Hartree): -414.170831
Enthalpy at 298.15 K (Hartree): -414.169887
Free energy at 298.15 K (Hartree): -414.213322
Heat capacity at 298.15 K (cal/mol K): 31.218
Atomization energy at 0 K (kcal/mol): -1636.519626658
Atomization energy at 298.15 K (kcal/mol): -1646.21966078
Atomization enthalpy at 298.15 K (kcal/mol): -1655.702576788
Atomization free energy at 298.15 K (kcal/mol): -1520.914271097