Molecule SMILES: N=COC(CC=O)C#N
Rotational constants A, B, C (GHz): 1.96265, 1.08668, 0.72371
Dipole moment mu (Debye): 2.1455
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1465.5785
Zero-point vibrational energy (Hartree): 0.109453
Internal energy at 0 K (Hartree): -453.947746
Internal energy at 298.15 K (Hartree): -453.938011
Enthalpy at 298.15 K (Hartree): -453.937067
Free energy at 298.15 K (Hartree): -453.984658
Heat capacity at 298.15 K (cal/mol K): 31.853
Atomization energy at 0 K (kcal/mol): -1515.665158312
Atomization energy at 298.15 K (kcal/mol): -1522.887786902
Atomization enthalpy at 298.15 K (kcal/mol): -1531.1847109
Atomization free energy at 298.15 K (kcal/mol): -1415.4425583771