Molecule SMILES: Cc1cc(=O)cc([nH]1)O
Rotational constants A, B, C (GHz): 1.90602, 1.81435, 0.93495
Dipole moment mu (Debye): 5.9446
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1193.1495
Zero-point vibrational energy (Hartree): 0.125055
Internal energy at 0 K (Hartree): -437.958412
Internal energy at 298.15 K (Hartree): -437.950167
Enthalpy at 298.15 K (Hartree): -437.949223
Free energy at 298.15 K (Hartree): -437.991047
Heat capacity at 298.15 K (cal/mol K): 31.383
Atomization energy at 0 K (kcal/mol): -1670.9623406501
Atomization energy at 298.15 K (kcal/mol): -1680.0091379031
Atomization enthalpy at 298.15 K (kcal/mol): -1688.8990579061
Atomization free energy at 298.15 K (kcal/mol): -1561.678510755