Molecule SMILES: NC(=O)CC1NC1C=O
Rotational constants A, B, C (GHz): 4.00981, 0.78803, 0.7363
Dipole moment mu (Debye): 3.562
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1506.129
Zero-point vibrational energy (Hartree): 0.135167
Internal energy at 0 K (Hartree): -455.159163
Internal energy at 298.15 K (Hartree): -455.149903
Enthalpy at 298.15 K (Hartree): -455.148958
Free energy at 298.15 K (Hartree): -455.194584
Heat capacity at 298.15 K (cal/mol K): 32.965
Atomization energy at 0 K (kcal/mol): -1647.988608651
Atomization energy at 298.15 K (kcal/mol): -1657.286409504
Atomization enthalpy at 298.15 K (kcal/mol): -1666.768698003
Atomization free energy at 298.15 K (kcal/mol): -1533.4594310251