Molecule SMILES: Cn1c(cc(n1)CO)N
Rotational constants A, B, C (GHz): 3.52164, 1.06067, 0.84308
Dipole moment mu (Debye): 1.9613
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1358.5962
Zero-point vibrational energy (Hartree): 0.148131
Internal energy at 0 K (Hartree): -435.277067
Internal energy at 298.15 K (Hartree): -435.267452
Enthalpy at 298.15 K (Hartree): -435.266508
Free energy at 298.15 K (Hartree): -435.312147
Heat capacity at 298.15 K (cal/mol K): 34.081
Atomization energy at 0 K (kcal/mol): -1709.703491292
Atomization energy at 298.15 K (kcal/mol): -1719.667079194
Atomization enthalpy at 298.15 K (kcal/mol): -1729.742991207
Atomization free energy at 298.15 K (kcal/mol): -1588.222768964