Molecule SMILES: CN=C(C=O)NC=O
Rotational constants A, B, C (GHz): 3.69949, 1.52644, 1.11105
Dipole moment mu (Debye): 3.5762
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0691
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1015.6462
Zero-point vibrational energy (Hartree): 0.105255
Internal energy at 0 K (Hartree): -415.88398
Internal energy at 298.15 K (Hartree): -415.875518
Enthalpy at 298.15 K (Hartree): -415.874574
Free energy at 298.15 K (Hartree): -415.91764
Heat capacity at 298.15 K (cal/mol K): 28.588
Atomization energy at 0 K (kcal/mol): -1379.499470366
Atomization energy at 298.15 K (kcal/mol): -1386.63173766
Atomization enthalpy at 298.15 K (kcal/mol): -1394.336293162
Atomization free energy at 298.15 K (kcal/mol): -1286.363329568