Molecule SMILES: COc1c([nH]cn1)N
Rotational constants A, B, C (GHz): 3.43723, 1.92669, 1.25254
Dipole moment mu (Debye): 1.6364
Isotropic polarizability alpha (Bohr^3): 63.98
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 932.2324
Zero-point vibrational energy (Hartree): 0.120424
Internal energy at 0 K (Hartree): -396.001527
Internal energy at 298.15 K (Hartree): -395.993552
Enthalpy at 298.15 K (Hartree): -395.992608
Free energy at 298.15 K (Hartree): -396.034231
Heat capacity at 298.15 K (cal/mol K): 28.234
Atomization energy at 0 K (kcal/mol): -1440.990332294
Atomization energy at 298.15 K (kcal/mol): -1449.3167492151
Atomization enthalpy at 298.15 K (kcal/mol): -1457.614300722
Atomization free energy at 298.15 K (kcal/mol): -1340.516728759