Molecule SMILES: c1cc([nH]c1)C(=O)CO
Rotational constants A, B, C (GHz): 4.56812, 0.99224, 0.81935
Dipole moment mu (Debye): 2.9151
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1329.9797
Zero-point vibrational energy (Hartree): 0.124964
Internal energy at 0 K (Hartree): -437.935817
Internal energy at 298.15 K (Hartree): -437.927397
Enthalpy at 298.15 K (Hartree): -437.926452
Free energy at 298.15 K (Hartree): -437.969618
Heat capacity at 298.15 K (cal/mol K): 30.402
Atomization energy at 0 K (kcal/mol): -1656.7837747951
Atomization energy at 298.15 K (kcal/mol): -1665.720757973
Atomization enthalpy at 298.15 K (kcal/mol): -1674.610050467
Atomization free energy at 298.15 K (kcal/mol): -1548.231620394