Molecule SMILES: Cc1cc(oc1)OC=O
Rotational constants A, B, C (GHz): 6.31984, 0.83376, 0.76575
Dipole moment mu (Debye): 3.9929
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1437.2127
Zero-point vibrational energy (Hartree): 0.111253
Internal energy at 0 K (Hartree): -457.811716
Internal energy at 298.15 K (Hartree): -457.803272
Enthalpy at 298.15 K (Hartree): -457.802328
Free energy at 298.15 K (Hartree): -457.846129
Heat capacity at 298.15 K (cal/mol K): 29.51
Atomization energy at 0 K (kcal/mol): -1591.1802188811
Atomization energy at 298.15 K (kcal/mol): -1599.2135890991
Atomization enthalpy at 298.15 K (kcal/mol): -1607.510513097
Atomization free energy at 298.15 K (kcal/mol): -1489.7496641211