Molecule SMILES: CCC1=CC(O)C(=O)N1
Rotational constants A, B, C (GHz): 3.36849, 1.06634, 0.86405
Dipole moment mu (Debye): 3.6348
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1347.4661
Zero-point vibrational energy (Hartree): 0.147196
Internal energy at 0 K (Hartree): -439.131755
Internal energy at 298.15 K (Hartree): -439.122667
Enthalpy at 298.15 K (Hartree): -439.121723
Free energy at 298.15 K (Hartree): -439.165902
Heat capacity at 298.15 K (cal/mol K): 33.446
Atomization energy at 0 K (kcal/mol): -1779.3940133231
Atomization energy at 298.15 K (kcal/mol): -1789.688925977
Atomization enthalpy at 298.15 K (kcal/mol): -1799.76483799
Atomization free energy at 298.15 K (kcal/mol): -1657.6880152641