Molecule SMILES: CC1OC1C(=O)CC#N
Rotational constants A, B, C (GHz): 2.50012, 1.15462, 0.98673
Dipole moment mu (Debye): 0.5067
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1240.7813
Zero-point vibrational energy (Hartree): 0.121589
Internal energy at 0 K (Hartree): -437.892399
Internal energy at 298.15 K (Hartree): -437.883172
Enthalpy at 298.15 K (Hartree): -437.882228
Free energy at 298.15 K (Hartree): -437.927713
Heat capacity at 298.15 K (cal/mol K): 32.094
Atomization energy at 0 K (kcal/mol): -1629.5385890331
Atomization energy at 298.15 K (kcal/mol): -1637.9691724481
Atomization enthalpy at 298.15 K (kcal/mol): -1646.859092451
Atomization free energy at 298.15 K (kcal/mol): -1521.935855749