Molecule SMILES: Cn1cc(c(n1)CO)N
Rotational constants A, B, C (GHz): 3.11134, 1.19408, 0.90818
Dipole moment mu (Debye): 3.031
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1283.9189
Zero-point vibrational energy (Hartree): 0.148921
Internal energy at 0 K (Hartree): -435.27747
Internal energy at 298.15 K (Hartree): -435.268198
Enthalpy at 298.15 K (Hartree): -435.267253
Free energy at 298.15 K (Hartree): -435.311925
Heat capacity at 298.15 K (cal/mol K): 33.696
Atomization energy at 0 K (kcal/mol): -1709.956377419
Atomization energy at 298.15 K (kcal/mol): -1720.135200908
Atomization enthalpy at 298.15 K (kcal/mol): -1730.210485412
Atomization free energy at 298.15 K (kcal/mol): -1588.083461966