Molecule SMILES: CC(=O)C1(CC1)C(=O)N
Rotational constants A, B, C (GHz): 2.22348, 1.52199, 1.13631
Dipole moment mu (Debye): 2.2692
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1128.2606
Zero-point vibrational energy (Hartree): 0.145643
Internal energy at 0 K (Hartree): -439.130243
Internal energy at 298.15 K (Hartree): -439.120552
Enthalpy at 298.15 K (Hartree): -439.119607
Free energy at 298.15 K (Hartree): -439.165827
Heat capacity at 298.15 K (cal/mol K): 35.024
Atomization energy at 0 K (kcal/mol): -1778.4452197151
Atomization energy at 298.15 K (kcal/mol): -1788.361744442
Atomization enthalpy at 298.15 K (kcal/mol): -1798.437028946
Atomization free energy at 298.15 K (kcal/mol): -1657.640952089