Molecule SMILES: O=C1CC2CC(=O)NC12
Rotational constants A, B, C (GHz): 3.38469, 1.31117, 1.10601
Dipole moment mu (Debye): 3.2346
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1080.3962
Zero-point vibrational energy (Hartree): 0.125509
Internal energy at 0 K (Hartree): -437.938113
Internal energy at 298.15 K (Hartree): -437.93066
Enthalpy at 298.15 K (Hartree): -437.929716
Free energy at 298.15 K (Hartree): -437.970746
Heat capacity at 298.15 K (cal/mol K): 28.354
Atomization energy at 0 K (kcal/mol): -1658.2245354591
Atomization energy at 298.15 K (kcal/mol): -1667.76831984
Atomization enthalpy at 298.15 K (kcal/mol): -1676.658239843
Atomization free energy at 298.15 K (kcal/mol): -1548.939450546