Molecule SMILES: CCN=CNC(=O)C=O
Rotational constants A, B, C (GHz): 4.16929, 0.70177, 0.60515
Dipole moment mu (Debye): 1.2297
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0919
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 1783.549
Zero-point vibrational energy (Hartree): 0.13415
Internal energy at 0 K (Hartree): -455.184964
Internal energy at 298.15 K (Hartree): -455.175355
Enthalpy at 298.15 K (Hartree): -455.174411
Free energy at 298.15 K (Hartree): -455.220451
Heat capacity at 298.15 K (cal/mol K): 33.286
Atomization energy at 0 K (kcal/mol): -1664.17896836
Atomization energy at 298.15 K (kcal/mol): -1673.2577685721
Atomization enthalpy at 298.15 K (kcal/mol): -1682.74068458
Atomization free energy at 298.15 K (kcal/mol): -1549.691206328