Molecule SMILES: CCC1=CC(=O)NC1
Rotational constants A, B, C (GHz): 5.29014, 1.22257, 1.07157
Dipole moment mu (Debye): 4.6914
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1113.8844
Zero-point vibrational energy (Hartree): 0.142899
Internal energy at 0 K (Hartree): -363.921342
Internal energy at 298.15 K (Hartree): -363.913233
Enthalpy at 298.15 K (Hartree): -363.912288
Free energy at 298.15 K (Hartree): -363.954546
Heat capacity at 298.15 K (cal/mol K): 29.139
Atomization energy at 0 K (kcal/mol): -1687.881865817
Atomization energy at 298.15 K (kcal/mol): -1697.9025570381
Atomization enthalpy at 298.15 K (kcal/mol): -1707.385473046
Atomization free energy at 298.15 K (kcal/mol): -1574.9672688481