Molecule SMILES: CC1=CC(=O)NCC1
Rotational constants A, B, C (GHz): 3.43918, 1.77804, 1.21531
Dipole moment mu (Debye): 4.452
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 984.6315
Zero-point vibrational energy (Hartree): 0.144043
Internal energy at 0 K (Hartree): -363.922407
Internal energy at 298.15 K (Hartree): -363.914882
Enthalpy at 298.15 K (Hartree): -363.913938
Free energy at 298.15 K (Hartree): -363.954067
Heat capacity at 298.15 K (cal/mol K): 28.438
Atomization energy at 0 K (kcal/mol): -1688.5501629021
Atomization energy at 298.15 K (kcal/mol): -1698.937319379
Atomization enthalpy at 298.15 K (kcal/mol): -1708.420862896
Atomization free energy at 298.15 K (kcal/mol): -1574.6666920371