Molecule SMILES: CC1CC(=O)N1C=O
Rotational constants A, B, C (GHz): 2.79847, 1.98077, 1.24698
Dipole moment mu (Debye): 5.8999
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 948.2066
Zero-point vibrational energy (Hartree): 0.117817
Internal energy at 0 K (Hartree): -399.847124
Internal energy at 298.15 K (Hartree): -399.839264
Enthalpy at 298.15 K (Hartree): -399.83832
Free energy at 298.15 K (Hartree): -399.879674
Heat capacity at 298.15 K (cal/mol K): 27.702
Atomization energy at 0 K (kcal/mol): -1504.9761700061
Atomization energy at 298.15 K (kcal/mol): -1513.3753779711
Atomization enthalpy at 298.15 K (kcal/mol): -1521.672929478
Atomization free energy at 298.15 K (kcal/mol): -1404.7661202511