Molecule SMILES: c1cc(=O)[nH]cc1CO
Rotational constants A, B, C (GHz): 4.70408, 0.99566, 0.82597
Dipole moment mu (Debye): 5.2003
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1315.3717
Zero-point vibrational energy (Hartree): 0.126029
Internal energy at 0 K (Hartree): -437.95023
Internal energy at 298.15 K (Hartree): -437.942122
Enthalpy at 298.15 K (Hartree): -437.941178
Free energy at 298.15 K (Hartree): -437.983604
Heat capacity at 298.15 K (cal/mol K): 29.935
Atomization energy at 0 K (kcal/mol): -1665.828062012
Atomization energy at 298.15 K (kcal/mol): -1674.9608279981
Atomization enthalpy at 298.15 K (kcal/mol): -1683.850748001
Atomization free energy at 298.15 K (kcal/mol): -1557.0079612681