Molecule SMILES: c1c(n2c(n1)CC=C2)N
Rotational constants A, B, C (GHz): 3.25779, 1.71173, 1.13493
Dipole moment mu (Debye): 2.9966
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1023.965
Zero-point vibrational energy (Hartree): 0.127554
Internal energy at 0 K (Hartree): -396.967657
Internal energy at 298.15 K (Hartree): -396.960381
Enthalpy at 298.15 K (Hartree): -396.959437
Free energy at 298.15 K (Hartree): -396.999323
Heat capacity at 298.15 K (cal/mol K): 28.154
Atomization energy at 0 K (kcal/mol): -1652.564404279
Atomization energy at 298.15 K (kcal/mol): -1662.219257753
Atomization enthalpy at 298.15 K (kcal/mol): -1671.109177756
Atomization free energy at 298.15 K (kcal/mol): -1542.568351669