Molecule SMILES: c1cc([nH]c1CO)C=O
Rotational constants A, B, C (GHz): 6.007, 0.82017, 0.73548
Dipole moment mu (Debye): 5.7599
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1463.8861
Zero-point vibrational energy (Hartree): 0.124497
Internal energy at 0 K (Hartree): -437.92925
Internal energy at 298.15 K (Hartree): -437.920644
Enthalpy at 298.15 K (Hartree): -437.9197
Free energy at 298.15 K (Hartree): -437.963585
Heat capacity at 298.15 K (cal/mol K): 30.705
Atomization energy at 0 K (kcal/mol): -1652.6629231921
Atomization energy at 298.15 K (kcal/mol): -1661.4831896961
Atomization enthalpy at 298.15 K (kcal/mol): -1670.373109699
Atomization free energy at 298.15 K (kcal/mol): -1544.4458585971