Molecule SMILES: C(CO)N=CNC=O
Rotational constants A, B, C (GHz): 5.26762, 0.81346, 0.78041
Dipole moment mu (Debye): 2.8463
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1443.9003
Zero-point vibrational energy (Hartree): 0.129906
Internal energy at 0 K (Hartree): -417.080575
Internal energy at 298.15 K (Hartree): -417.071799
Enthalpy at 298.15 K (Hartree): -417.070855
Free energy at 298.15 K (Hartree): -417.115213
Heat capacity at 298.15 K (cal/mol K): 30.089
Atomization energy at 0 K (kcal/mol): -1502.521982307
Atomization energy at 298.15 K (kcal/mol): -1511.234317263
Atomization enthalpy at 298.15 K (kcal/mol): -1520.124864775
Atomization free energy at 298.15 K (kcal/mol): -1396.628583539