Molecule SMILES: CC(O)C(C#N)N1CC1
Rotational constants A, B, C (GHz): 1.80228, 1.63039, 1.0184
Dipole moment mu (Debye): 5.1155
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1222.489
Zero-point vibrational energy (Hartree): 0.15793
Internal energy at 0 K (Hartree): -419.183123
Internal energy at 298.15 K (Hartree): -419.173578
Enthalpy at 298.15 K (Hartree): -419.172634
Free energy at 298.15 K (Hartree): -419.217688
Heat capacity at 298.15 K (cal/mol K): 34.909
Atomization energy at 0 K (kcal/mol): -1799.3569571401
Atomization energy at 298.15 K (kcal/mol): -1810.253650925
Atomization enthalpy at 298.15 K (kcal/mol): -1820.922558943
Atomization free energy at 298.15 K (kcal/mol): -1671.17569371