Molecule SMILES: Cc1cc(oc(=O)c1)O
Rotational constants A, B, C (GHz): 2.05077, 1.75937, 0.95254
Dipole moment mu (Debye): 3.4426
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1165.3016
Zero-point vibrational energy (Hartree): 0.112063
Internal energy at 0 K (Hartree): -457.843855
Internal energy at 298.15 K (Hartree): -457.835835
Enthalpy at 298.15 K (Hartree): -457.834891
Free energy at 298.15 K (Hartree): -457.876502
Heat capacity at 298.15 K (cal/mol K): 30.107
Atomization energy at 0 K (kcal/mol): -1611.3477306321
Atomization energy at 298.15 K (kcal/mol): -1619.647164666
Atomization enthalpy at 298.15 K (kcal/mol): -1627.9440886641
Atomization free energy at 298.15 K (kcal/mol): -1508.8089949781