Molecule SMILES: C1CC(=O)N(C1)C=O
Rotational constants A, B, C (GHz): 3.64677, 1.87967, 1.28288
Dipole moment mu (Debye): 6.0316
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 908.3714
Zero-point vibrational energy (Hartree): 0.11993
Internal energy at 0 K (Hartree): -399.865565
Internal energy at 298.15 K (Hartree): -399.858299
Enthalpy at 298.15 K (Hartree): -399.857355
Free energy at 298.15 K (Hartree): -399.897488
Heat capacity at 298.15 K (cal/mol K): 25.966
Atomization energy at 0 K (kcal/mol): -1516.548063475
Atomization energy at 298.15 K (kcal/mol): -1525.320011786
Atomization enthalpy at 298.15 K (kcal/mol): -1533.617563293
Atomization free energy at 298.15 K (kcal/mol): -1415.944565577