Molecule SMILES: Cc1cc(c([nH]1)CO)N
Rotational constants A, B, C (GHz): 2.1762, 1.36383, 0.86579
Dipole moment mu (Debye): 1.4717
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.1673
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1343.8917
Zero-point vibrational energy (Hartree): 0.159272
Internal energy at 0 K (Hartree): -419.237806
Internal energy at 298.15 K (Hartree): -419.227847
Enthalpy at 298.15 K (Hartree): -419.226903
Free energy at 298.15 K (Hartree): -419.272987
Heat capacity at 298.15 K (cal/mol K): 36.02
Atomization energy at 0 K (kcal/mol): -1833.671031787
Atomization energy at 298.15 K (kcal/mol): -1844.3079368461
Atomization enthalpy at 298.15 K (kcal/mol): -1854.976844864
Atomization free energy at 298.15 K (kcal/mol): -1705.8763139011