Molecule SMILES: C1C2CC3=CC=NN3C12
Rotational constants A, B, C (GHz): 3.86812, 1.65596, 1.28086
Dipole moment mu (Debye): 2.9612
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 969.7337
Zero-point vibrational energy (Hartree): 0.140519
Internal energy at 0 K (Hartree): -380.885937
Internal energy at 298.15 K (Hartree): -380.8796
Enthalpy at 298.15 K (Hartree): -380.878655
Free energy at 298.15 K (Hartree): -380.91655
Heat capacity at 298.15 K (cal/mol K): 26.049
Atomization energy at 0 K (kcal/mol): -1749.8885401431
Atomization energy at 298.15 K (kcal/mol): -1761.0218048211
Atomization enthalpy at 298.15 K (kcal/mol): -1770.50409332
Atomization free energy at 298.15 K (kcal/mol): -1632.8543465891