Molecule SMILES: CC(=O)C1C2NC1C2=O
Rotational constants A, B, C (GHz): 4.12612, 1.09836, 1.01835
Dipole moment mu (Debye): 2.3
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1168.6476
Zero-point vibrational energy (Hartree): 0.122847
Internal energy at 0 K (Hartree): -437.840115
Internal energy at 298.15 K (Hartree): -437.831873
Enthalpy at 298.15 K (Hartree): -437.830929
Free energy at 298.15 K (Hartree): -437.874002
Heat capacity at 298.15 K (cal/mol K): 29.923
Atomization energy at 0 K (kcal/mol): -1596.7299084771
Atomization energy at 298.15 K (kcal/mol): -1605.778588257
Atomization enthalpy at 298.15 K (kcal/mol): -1614.66850826
Atomization free energy at 298.15 K (kcal/mol): -1488.2317198501