Molecule SMILES: C1CC(=O)N(C1)CC=O
Rotational constants A, B, C (GHz): 3.04589, 1.06864, 0.84583
Dipole moment mu (Debye): 3.8595
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1342.1141
Zero-point vibrational energy (Hartree): 0.147716
Internal energy at 0 K (Hartree): -439.142258
Internal energy at 298.15 K (Hartree): -439.133493
Enthalpy at 298.15 K (Hartree): -439.132549
Free energy at 298.15 K (Hartree): -439.176873
Heat capacity at 298.15 K (cal/mol K): 31.035
Atomization energy at 0 K (kcal/mol): -1785.9847403501
Atomization energy at 298.15 K (kcal/mol): -1796.4823384111
Atomization enthalpy at 298.15 K (kcal/mol): -1806.558250424
Atomization free energy at 298.15 K (kcal/mol): -1664.5724165031