Molecule SMILES: Cc1c(cc([nH]1)N)CO
Rotational constants A, B, C (GHz): 2.41413, 1.23164, 0.85883
Dipole moment mu (Debye): 0.9538
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.1752
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1356.6405
Zero-point vibrational energy (Hartree): 0.159227
Internal energy at 0 K (Hartree): -419.23692
Internal energy at 298.15 K (Hartree): -419.226896
Enthalpy at 298.15 K (Hartree): -419.225952
Free energy at 298.15 K (Hartree): -419.272587
Heat capacity at 298.15 K (cal/mol K): 35.983
Atomization energy at 0 K (kcal/mol): -1833.1150588131
Atomization energy at 298.15 K (kcal/mol): -1843.711175787
Atomization enthalpy at 298.15 K (kcal/mol): -1854.380083805
Atomization free energy at 298.15 K (kcal/mol): -1705.625310301