Molecule SMILES: Cc1cc(noc1=O)O
Rotational constants A, B, C (GHz): 3.09552, 1.42151, 0.97999
Dipole moment mu (Debye): 4.2014
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0771
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1119.3087
Zero-point vibrational energy (Hartree): 0.100175
Internal energy at 0 K (Hartree): -473.845012
Internal energy at 298.15 K (Hartree): -473.837213
Enthalpy at 298.15 K (Hartree): -473.836268
Free energy at 298.15 K (Hartree): -473.877394
Heat capacity at 298.15 K (cal/mol K): 29.06
Atomization energy at 0 K (kcal/mol): -1463.469587201
Atomization energy at 298.15 K (kcal/mol): -1471.0185204711
Atomization enthalpy at 298.15 K (kcal/mol): -1478.7218209551
Atomization free energy at 298.15 K (kcal/mol): -1367.141935629