Molecule SMILES: CC(O)C12CCN1C2C
Rotational constants A, B, C (GHz): 2.5916, 1.32222, 1.08025
Dipole moment mu (Debye): 2.2826
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1237.4924
Zero-point vibrational energy (Hartree): 0.193037
Internal energy at 0 K (Hartree): -404.30635
Internal energy at 298.15 K (Hartree): -404.296608
Enthalpy at 298.15 K (Hartree): -404.295663
Free energy at 298.15 K (Hartree): -404.340611
Heat capacity at 298.15 K (cal/mol K): 36.895
Atomization energy at 0 K (kcal/mol): -2024.9445601131
Atomization energy at 298.15 K (kcal/mol): -2038.383920366
Atomization enthalpy at 298.15 K (kcal/mol): -2050.83118889
Atomization free energy at 298.15 K (kcal/mol): -1876.8241982081