Molecule SMILES: COC(CC=O)CC#N
Rotational constants A, B, C (GHz): 3.13284, 0.83519, 0.7088
Dipole moment mu (Debye): 1.4643
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1547.2109
Zero-point vibrational energy (Hartree): 0.144194
Internal energy at 0 K (Hartree): -439.095863
Internal energy at 298.15 K (Hartree): -439.085421
Enthalpy at 298.15 K (Hartree): -439.084477
Free energy at 298.15 K (Hartree): -439.133178
Heat capacity at 298.15 K (cal/mol K): 34.843
Atomization energy at 0 K (kcal/mol): -1756.8714602951
Atomization energy at 298.15 K (kcal/mol): -1766.3167257631
Atomization enthalpy at 298.15 K (kcal/mol): -1776.392637776
Atomization free energy at 298.15 K (kcal/mol): -1637.153410748