Molecule SMILES: CC(O)CC12CN1CC2
Rotational constants A, B, C (GHz): 3.62618, 0.96531, 0.86544
Dipole moment mu (Debye): 1.2701
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1430.9646
Zero-point vibrational energy (Hartree): 0.193449
Internal energy at 0 K (Hartree): -404.306155
Internal energy at 298.15 K (Hartree): -404.29668
Enthalpy at 298.15 K (Hartree): -404.295736
Free energy at 298.15 K (Hartree): -404.340719
Heat capacity at 298.15 K (cal/mol K): 35.988
Atomization energy at 0 K (kcal/mol): -2024.8221958581
Atomization energy at 298.15 K (kcal/mol): -2038.429101014
Atomization enthalpy at 298.15 K (kcal/mol): -2050.876997047
Atomization free energy at 298.15 K (kcal/mol): -1876.89196918