Molecule SMILES: Cc1cc(c([nH]1)O)C=O
Rotational constants A, B, C (GHz): 3.94568, 1.17088, 0.90804
Dipole moment mu (Debye): 4.0188
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1233.4302
Zero-point vibrational energy (Hartree): 0.124733
Internal energy at 0 K (Hartree): -437.960014
Internal energy at 298.15 K (Hartree): -437.951894
Enthalpy at 298.15 K (Hartree): -437.950949
Free energy at 298.15 K (Hartree): -437.992526
Heat capacity at 298.15 K (cal/mol K): 30.438
Atomization energy at 0 K (kcal/mol): -1671.9676100681
Atomization energy at 298.15 K (kcal/mol): -1681.092845946
Atomization enthalpy at 298.15 K (kcal/mol): -1689.98213844
Atomization free energy at 298.15 K (kcal/mol): -1562.606596566