Molecule SMILES: Cc1cc(c(o1)N)CO
Rotational constants A, B, C (GHz): 3.34837, 1.12932, 0.88063
Dipole moment mu (Debye): 1.7246
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.1754
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1316.5389
Zero-point vibrational energy (Hartree): 0.147674
Internal energy at 0 K (Hartree): -439.11702
Internal energy at 298.15 K (Hartree): -439.107822
Enthalpy at 298.15 K (Hartree): -439.106878
Free energy at 298.15 K (Hartree): -439.150832
Heat capacity at 298.15 K (cal/mol K): 34.107
Atomization energy at 0 K (kcal/mol): -1770.1476682081
Atomization energy at 298.15 K (kcal/mol): -1780.373554872
Atomization enthalpy at 298.15 K (kcal/mol): -1790.449466885
Atomization free energy at 298.15 K (kcal/mol): -1648.231454634