Molecule SMILES: Cc1conc1N
Rotational constants A, B, C (GHz): 3.7875, 3.28295, 1.78202
Dipole moment mu (Debye): 3.4669
Isotropic polarizability alpha (Bohr^3): 55.54
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 674.9587
Zero-point vibrational energy (Hartree): 0.102779
Internal energy at 0 K (Hartree): -340.635968
Internal energy at 298.15 K (Hartree): -340.629419
Enthalpy at 298.15 K (Hartree): -340.628475
Free energy at 298.15 K (Hartree): -340.666206
Heat capacity at 298.15 K (cal/mol K): 23.958
Atomization energy at 0 K (kcal/mol): -1264.393611969
Atomization energy at 298.15 K (kcal/mol): -1271.837751236
Atomization enthalpy at 298.15 K (kcal/mol): -1278.949938242
Atomization free energy at 298.15 K (kcal/mol): -1178.49327745