Molecule SMILES: CN1N=CC=C(C)C1=N
Rotational constants A, B, C (GHz): 2.47561, 1.7897, 1.05228
Dipole moment mu (Debye): 1.3292
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 1127.5037
Zero-point vibrational energy (Hartree): 0.149096
Internal energy at 0 K (Hartree): -398.151823
Internal energy at 298.15 K (Hartree): -398.143488
Enthalpy at 298.15 K (Hartree): -398.142544
Free energy at 298.15 K (Hartree): -398.184521
Heat capacity at 298.15 K (cal/mol K): 31.713
Atomization energy at 0 K (kcal/mol): -1767.787606859
Atomization energy at 298.15 K (kcal/mol): -1778.55503379
Atomization enthalpy at 298.15 K (kcal/mol): -1788.630945803
Atomization free energy at 298.15 K (kcal/mol): -1645.068181765