Molecule SMILES: c1cc([nH]c1)CC=O
Rotational constants A, B, C (GHz): 5.29579, 1.37688, 1.16879
Dipole moment mu (Debye): 0.9021
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 991.1093
Zero-point vibrational energy (Hartree): 0.119752
Internal energy at 0 K (Hartree): -362.70942
Internal energy at 298.15 K (Hartree): -362.702017
Enthalpy at 298.15 K (Hartree): -362.701072
Free energy at 298.15 K (Hartree): -362.74254
Heat capacity at 298.15 K (cal/mol K): 26.488
Atomization energy at 0 K (kcal/mol): -1555.2415234331
Atomization energy at 298.15 K (kcal/mol): -1563.9281305201
Atomization enthalpy at 298.15 K (kcal/mol): -1572.225054518
Atomization free energy at 298.15 K (kcal/mol): -1455.64517748