Molecule SMILES: C(CNC=O)CNC=O
Rotational constants A, B, C (GHz): 4.51607, 0.57228, 0.54183
Dipole moment mu (Debye): 0.406
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1978.5447
Zero-point vibrational energy (Hartree): 0.158921
Internal energy at 0 K (Hartree): -456.396422
Internal energy at 298.15 K (Hartree): -456.386032
Enthalpy at 298.15 K (Hartree): -456.385088
Free energy at 298.15 K (Hartree): -456.435313
Heat capacity at 298.15 K (cal/mol K): 34.774
Atomization energy at 0 K (kcal/mol): -1796.528146568
Atomization energy at 298.15 K (kcal/mol): -1806.893967739
Atomization enthalpy at 298.15 K (kcal/mol): -1817.562875757
Atomization free energy at 298.15 K (kcal/mol): -1670.8054634