Molecule SMILES: c1cc([nH]c1)CCC=O
Rotational constants A, B, C (GHz): 5.89963, 0.69762, 0.65178
Dipole moment mu (Debye): 1.4797
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1665.0363
Zero-point vibrational energy (Hartree): 0.147943
Internal energy at 0 K (Hartree): -401.996089
Internal energy at 298.15 K (Hartree): -401.987255
Enthalpy at 298.15 K (Hartree): -401.986311
Free energy at 298.15 K (Hartree): -402.031437
Heat capacity at 298.15 K (cal/mol K): 31.555
Atomization energy at 0 K (kcal/mol): -1830.9382300921
Atomization energy at 298.15 K (kcal/mol): -1841.393157541
Atomization enthalpy at 298.15 K (kcal/mol): -1851.469069554
Atomization free energy at 298.15 K (kcal/mol): -1710.2418940141