Molecule SMILES: N=COCC(=N)NC=O
Rotational constants A, B, C (GHz): 3.08491, 0.90706, 0.77186
Dipole moment mu (Debye): 2.2656
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1444.3536
Zero-point vibrational energy (Hartree): 0.124025
Internal energy at 0 K (Hartree): -471.226271
Internal energy at 298.15 K (Hartree): -471.217046
Enthalpy at 298.15 K (Hartree): -471.216102
Free energy at 298.15 K (Hartree): -471.262072
Heat capacity at 298.15 K (cal/mol K): 31.535
Atomization energy at 0 K (kcal/mol): -1541.495311279
Atomization energy at 298.15 K (kcal/mol): -1549.925894694
Atomization enthalpy at 298.15 K (kcal/mol): -1558.815814697
Atomization free energy at 298.15 K (kcal/mol): -1433.58196104