Molecule SMILES: CC(O)C1C(C)C2CN12
Rotational constants A, B, C (GHz): 2.39626, 1.40408, 1.19556
Dipole moment mu (Debye): 0.2883
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1181.7994
Zero-point vibrational energy (Hartree): 0.193652
Internal energy at 0 K (Hartree): -404.299811
Internal energy at 298.15 K (Hartree): -404.290295
Enthalpy at 298.15 K (Hartree): -404.289351
Free energy at 298.15 K (Hartree): -404.333825
Heat capacity at 298.15 K (cal/mol K): 36.371
Atomization energy at 0 K (kcal/mol): -2020.841278762
Atomization energy at 298.15 K (kcal/mol): -2034.4224560491
Atomization enthalpy at 298.15 K (kcal/mol): -2046.870352082
Atomization free energy at 298.15 K (kcal/mol): -1872.565922134