Molecule SMILES: Cc1cc(c(o1)N)O
Rotational constants A, B, C (GHz): 3.70821, 1.73326, 1.19579
Dipole moment mu (Debye): 0.8152
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.1738
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 971.568
Zero-point vibrational energy (Hartree): 0.118104
Internal energy at 0 K (Hartree): -399.823894
Internal energy at 298.15 K (Hartree): -399.815554
Enthalpy at 298.15 K (Hartree): -399.814609
Free energy at 298.15 K (Hartree): -399.856472
Heat capacity at 298.15 K (cal/mol K): 30.002
Atomization energy at 0 K (kcal/mol): -1490.3991359361
Atomization energy at 298.15 K (kcal/mol): -1498.497139581
Atomization enthalpy at 298.15 K (kcal/mol): -1506.794063579
Atomization free energy at 298.15 K (kcal/mol): -1390.206656433