Molecule SMILES: CNC(=O)CNC=O
Rotational constants A, B, C (GHz): 7.04273, 0.8839, 0.79311
Dipole moment mu (Debye): 4.0153
Isotropic polarizability alpha (Bohr^3): 64.2
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1378.5753
Zero-point vibrational energy (Hartree): 0.129698
Internal energy at 0 K (Hartree): -417.1183
Internal energy at 298.15 K (Hartree): -417.108989
Enthalpy at 298.15 K (Hartree): -417.108045
Free energy at 298.15 K (Hartree): -417.154494
Heat capacity at 298.15 K (cal/mol K): 30.596
Atomization energy at 0 K (kcal/mol): -1526.194759332
Atomization energy at 298.15 K (kcal/mol): -1534.571376973
Atomization enthalpy at 298.15 K (kcal/mol): -1543.461924485
Atomization free energy at 298.15 K (kcal/mol): -1421.277764568