Molecule SMILES: Cc1c(cc(o1)N)CO
Rotational constants A, B, C (GHz): 2.45185, 1.25686, 0.86739
Dipole moment mu (Debye): 0.3857
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.1763
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1326.6595
Zero-point vibrational energy (Hartree): 0.14685
Internal energy at 0 K (Hartree): -439.111673
Internal energy at 298.15 K (Hartree): -439.102054
Enthalpy at 298.15 K (Hartree): -439.10111
Free energy at 298.15 K (Hartree): -439.146455
Heat capacity at 298.15 K (cal/mol K): 34.698
Atomization energy at 0 K (kcal/mol): -1766.7923775851
Atomization energy at 298.15 K (kcal/mol): -1776.7540829601
Atomization enthalpy at 298.15 K (kcal/mol): -1786.8299949731
Atomization free energy at 298.15 K (kcal/mol): -1645.4848477411