Molecule SMILES: CC(=O)Nc1ccco1
Rotational constants A, B, C (GHz): 4.94663, 0.9915, 0.8303
Dipole moment mu (Debye): 2.9133
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1337.2015
Zero-point vibrational energy (Hartree): 0.124234
Internal energy at 0 K (Hartree): -437.949375
Internal energy at 298.15 K (Hartree): -437.940856
Enthalpy at 298.15 K (Hartree): -437.939911
Free energy at 298.15 K (Hartree): -437.984042
Heat capacity at 298.15 K (cal/mol K): 30.482
Atomization energy at 0 K (kcal/mol): -1665.291541817
Atomization energy at 298.15 K (kcal/mol): -1674.1664016041
Atomization enthalpy at 298.15 K (kcal/mol): -1683.055694098
Atomization free energy at 298.15 K (kcal/mol): -1557.28281021