Molecule SMILES: CCN=C(C=O)NC=O
Rotational constants A, B, C (GHz): 1.71797, 1.32112, 0.78125
Dipole moment mu (Debye): 2.8563
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0899
HOMO-LUMO gap (Hartree): 0.1492
Electronic spatial extent r2 (Bohr^2): 1437.3513
Zero-point vibrational energy (Hartree): 0.133681
Internal energy at 0 K (Hartree): -455.171928
Internal energy at 298.15 K (Hartree): -455.162085
Enthalpy at 298.15 K (Hartree): -455.161141
Free energy at 298.15 K (Hartree): -455.208428
Heat capacity at 298.15 K (cal/mol K): 33.461
Atomization energy at 0 K (kcal/mol): -1655.998761036
Atomization energy at 298.15 K (kcal/mol): -1664.930724142
Atomization enthalpy at 298.15 K (kcal/mol): -1674.41364015
Atomization free energy at 298.15 K (kcal/mol): -1542.146665621