Molecule SMILES: NC(=O)C1C2NC1C2=O
Rotational constants A, B, C (GHz): 4.21749, 1.11605, 0.98544
Dipole moment mu (Debye): 3.6085
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1150.0604
Zero-point vibrational energy (Hartree): 0.1133
Internal energy at 0 K (Hartree): -453.915503
Internal energy at 298.15 K (Hartree): -453.907674
Enthalpy at 298.15 K (Hartree): -453.90673
Free energy at 298.15 K (Hartree): -453.94941
Heat capacity at 298.15 K (cal/mol K): 29.012
Atomization energy at 0 K (kcal/mol): -1495.432385625
Atomization energy at 298.15 K (kcal/mol): -1503.851046369
Atomization enthalpy at 298.15 K (kcal/mol): -1512.147970367
Atomization free energy at 298.15 K (kcal/mol): -1393.324121145