Molecule SMILES: NC1=CC=C2C3CC3N12
Rotational constants A, B, C (GHz): 3.16156, 1.71354, 1.2589
Dipole moment mu (Debye): 1.5812
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.1697
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 995.6922
Zero-point vibrational energy (Hartree): 0.138524
Internal energy at 0 K (Hartree): -380.832624
Internal energy at 298.15 K (Hartree): -380.82542
Enthalpy at 298.15 K (Hartree): -380.824476
Free energy at 298.15 K (Hartree): -380.863973
Heat capacity at 298.15 K (cal/mol K): 29.017
Atomization energy at 0 K (kcal/mol): -1716.434152826
Atomization energy at 298.15 K (kcal/mol): -1727.0233672011
Atomization enthalpy at 298.15 K (kcal/mol): -1736.506283209
Atomization free energy at 298.15 K (kcal/mol): -1599.861805896