Molecule SMILES: NC1C(O)C(=O)NC1=O
Rotational constants A, B, C (GHz): 2.42484, 1.65491, 1.09624
Dipole moment mu (Debye): 0.7118
Isotropic polarizability alpha (Bohr^3): 62.42
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1052.0701
Zero-point vibrational energy (Hartree): 0.113918
Internal energy at 0 K (Hartree): -491.145313
Internal energy at 298.15 K (Hartree): -491.137033
Enthalpy at 298.15 K (Hartree): -491.136089
Free energy at 298.15 K (Hartree): -491.178379
Heat capacity at 298.15 K (cal/mol K): 30.537
Atomization energy at 0 K (kcal/mol): -1502.964376152
Atomization energy at 298.15 K (kcal/mol): -1511.099402828
Atomization enthalpy at 298.15 K (kcal/mol): -1519.3963268261
Atomization free energy at 298.15 K (kcal/mol): -1400.072352931