Molecule SMILES: N=COC(CC#N)C=O
Rotational constants A, B, C (GHz): 1.81556, 1.31887, 0.79493
Dipole moment mu (Debye): 2.3596
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1350.1421
Zero-point vibrational energy (Hartree): 0.109768
Internal energy at 0 K (Hartree): -453.955461
Internal energy at 298.15 K (Hartree): -453.946008
Enthalpy at 298.15 K (Hartree): -453.945064
Free energy at 298.15 K (Hartree): -453.991252
Heat capacity at 298.15 K (cal/mol K): 31.65
Atomization energy at 0 K (kcal/mol): -1520.5063902471
Atomization energy at 298.15 K (kcal/mol): -1527.9059763751
Atomization enthalpy at 298.15 K (kcal/mol): -1536.202900373
Atomization free energy at 298.15 K (kcal/mol): -1419.580352723