Molecule SMILES: CCC(=O)c1ccno1
Rotational constants A, B, C (GHz): 4.45672, 1.02051, 0.83886
Dipole moment mu (Debye): 0.3977
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0726
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1331.0749
Zero-point vibrational energy (Hartree): 0.123489
Internal energy at 0 K (Hartree): -437.904764
Internal energy at 298.15 K (Hartree): -437.896325
Enthalpy at 298.15 K (Hartree): -437.895381
Free energy at 298.15 K (Hartree): -437.938931
Heat capacity at 298.15 K (cal/mol K): 29.725
Atomization energy at 0 K (kcal/mol): -1637.2977378181
Atomization energy at 298.15 K (kcal/mol): -1646.222798325
Atomization enthalpy at 298.15 K (kcal/mol): -1655.112718328
Atomization free energy at 298.15 K (kcal/mol): -1528.9752517111