Molecule SMILES: c1c(n(nn1)C2CC2)N
Rotational constants A, B, C (GHz): 2.97359, 1.50679, 1.06471
Dipole moment mu (Debye): 5.4108
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1108.4243
Zero-point vibrational energy (Hartree): 0.137889
Internal energy at 0 K (Hartree): -414.166124
Internal energy at 298.15 K (Hartree): -414.158121
Enthalpy at 298.15 K (Hartree): -414.157177
Free energy at 298.15 K (Hartree): -414.199134
Heat capacity at 298.15 K (cal/mol K): 30.193
Atomization energy at 0 K (kcal/mol): -1628.157441724
Atomization energy at 298.15 K (kcal/mol): -1638.24402139
Atomization enthalpy at 298.15 K (kcal/mol): -1647.726937398
Atomization free energy at 298.15 K (kcal/mol): -1512.011173405