Molecule SMILES: NC1CN(C=O)C1=O
Rotational constants A, B, C (GHz): 4.23842, 1.49649, 1.17053
Dipole moment mu (Debye): 4.5813
Isotropic polarizability alpha (Bohr^3): 61.27
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 974.1948
Zero-point vibrational energy (Hartree): 0.107324
Internal energy at 0 K (Hartree): -415.886553
Internal energy at 298.15 K (Hartree): -415.878711
Enthalpy at 298.15 K (Hartree): -415.877767
Free energy at 298.15 K (Hartree): -415.919197
Heat capacity at 298.15 K (cal/mol K): 27.158
Atomization energy at 0 K (kcal/mol): -1381.114051023
Atomization energy at 298.15 K (kcal/mol): -1388.635373897
Atomization enthalpy at 298.15 K (kcal/mol): -1396.339929399
Atomization free energy at 298.15 K (kcal/mol): -1287.340361081