Molecule SMILES: c1c[nH]cc1OC=O
Rotational constants A, B, C (GHz): 7.47808, 1.18272, 1.06018
Dipole moment mu (Debye): 5.5795
Isotropic polarizability alpha (Bohr^3): 61.4
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1033.5764
Zero-point vibrational energy (Hartree): 0.096396
Internal energy at 0 K (Hartree): -398.647816
Internal energy at 298.15 K (Hartree): -398.640869
Enthalpy at 298.15 K (Hartree): -398.639925
Free energy at 298.15 K (Hartree): -398.679885
Heat capacity at 298.15 K (cal/mol K): 24.892
Atomization energy at 0 K (kcal/mol): -1380.251226148
Atomization energy at 298.15 K (kcal/mol): -1387.446244342
Atomization enthalpy at 298.15 K (kcal/mol): -1394.557803839
Atomization free energy at 298.15 K (kcal/mol): -1293.110306336