Molecule SMILES: Cc1cc(no1)OC=O
Rotational constants A, B, C (GHz): 7.21628, 0.82835, 0.75396
Dipole moment mu (Debye): 4.781
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1423.8654
Zero-point vibrational energy (Hartree): 0.099457
Internal energy at 0 K (Hartree): -473.843072
Internal energy at 298.15 K (Hartree): -473.834819
Enthalpy at 298.15 K (Hartree): -473.833875
Free energy at 298.15 K (Hartree): -473.876925
Heat capacity at 298.15 K (cal/mol K): 28.445
Atomization energy at 0 K (kcal/mol): -1462.2522197411
Atomization energy at 298.15 K (kcal/mol): -1469.516263925
Atomization enthalpy at 298.15 K (kcal/mol): -1477.220191918
Atomization free energy at 298.15 K (kcal/mol): -1366.8476339081