Molecule SMILES: c1nnnn1C(=O)CO
Rotational constants A, B, C (GHz): 4.66556, 1.07599, 0.8791
Dipole moment mu (Debye): 3.0709
Isotropic polarizability alpha (Bohr^3): 60.88
HOMO energy (Hartree): -0.302
LUMO energy (Hartree): -0.0804
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1200.9712
Zero-point vibrational energy (Hartree): 0.088545
Internal energy at 0 K (Hartree): -486.047743
Internal energy at 298.15 K (Hartree): -486.039783
Enthalpy at 298.15 K (Hartree): -486.038839
Free energy at 298.15 K (Hartree): -486.081128
Heat capacity at 298.15 K (cal/mol K): 27.233
Atomization energy at 0 K (kcal/mol): -1281.2058330971
Atomization energy at 298.15 K (kcal/mol): -1287.763929656
Atomization enthalpy at 298.15 K (kcal/mol): -1294.874861644
Atomization free energy at 298.15 K (kcal/mol): -1191.524756853