Molecule SMILES: CCC1(C)N=CNC1=N
Rotational constants A, B, C (GHz): 2.4146, 1.47569, 1.219
Dipole moment mu (Debye): 3.2356
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1135.851
Zero-point vibrational energy (Hartree): 0.171293
Internal energy at 0 K (Hartree): -399.365153
Internal energy at 298.15 K (Hartree): -399.35585
Enthalpy at 298.15 K (Hartree): -399.354906
Free energy at 298.15 K (Hartree): -399.398918
Heat capacity at 298.15 K (cal/mol K): 35.009
Atomization energy at 0 K (kcal/mol): -1901.3114819151
Atomization energy at 298.15 K (kcal/mol): -1913.248585622
Atomization enthalpy at 298.15 K (kcal/mol): -1924.510489645
Atomization free energy at 298.15 K (kcal/mol): -1765.890647152