Molecule SMILES: NC12C(O)CC1NC2=O
Rotational constants A, B, C (GHz): 2.08464, 1.65866, 1.57175
Dipole moment mu (Debye): 3.7234
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 985.5318
Zero-point vibrational energy (Hartree): 0.13607
Internal energy at 0 K (Hartree): -455.135448
Internal energy at 298.15 K (Hartree): -455.12677
Enthalpy at 298.15 K (Hartree): -455.125826
Free energy at 298.15 K (Hartree): -455.16868
Heat capacity at 298.15 K (cal/mol K): 32.481
Atomization energy at 0 K (kcal/mol): -1633.107232716
Atomization energy at 298.15 K (kcal/mol): -1642.770243807
Atomization enthalpy at 298.15 K (kcal/mol): -1652.253159815
Atomization free energy at 298.15 K (kcal/mol): -1517.204437889