Molecule SMILES: N=C1OC(CC1=O)C=O
Rotational constants A, B, C (GHz): 2.96313, 1.27426, 0.99964
Dipole moment mu (Debye): 3.9716
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1134.0491
Zero-point vibrational energy (Hartree): 0.099466
Internal energy at 0 K (Hartree): -473.852203
Internal energy at 298.15 K (Hartree): -473.844182
Enthalpy at 298.15 K (Hartree): -473.843238
Free energy at 298.15 K (Hartree): -473.886297
Heat capacity at 298.15 K (cal/mol K): 28.298
Atomization energy at 0 K (kcal/mol): -1467.98200442
Atomization energy at 298.15 K (kcal/mol): -1475.391630692
Atomization enthalpy at 298.15 K (kcal/mol): -1483.095558685
Atomization free energy at 298.15 K (kcal/mol): -1372.728648256