Molecule SMILES: CC(CO)(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.29599, 1.34119, 1.19076
Dipole moment mu (Debye): 2.1786
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1157.4616
Zero-point vibrational energy (Hartree): 0.157522
Internal energy at 0 K (Hartree): -419.184097
Internal energy at 298.15 K (Hartree): -419.174347
Enthalpy at 298.15 K (Hartree): -419.173403
Free energy at 298.15 K (Hartree): -419.218451
Heat capacity at 298.15 K (cal/mol K): 35.698
Atomization energy at 0 K (kcal/mol): -1799.968150906
Atomization energy at 298.15 K (kcal/mol): -1810.736205346
Atomization enthalpy at 298.15 K (kcal/mol): -1821.405113364
Atomization free energy at 298.15 K (kcal/mol): -1671.654483077