Molecule SMILES: CC(O)C1N2CCC12C
Rotational constants A, B, C (GHz): 2.50914, 1.25606, 1.06973
Dipole moment mu (Debye): 0.3435
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1267.1052
Zero-point vibrational energy (Hartree): 0.192843
Internal energy at 0 K (Hartree): -404.305828
Internal energy at 298.15 K (Hartree): -404.296039
Enthalpy at 298.15 K (Hartree): -404.295095
Free energy at 298.15 K (Hartree): -404.340397
Heat capacity at 298.15 K (cal/mol K): 36.994
Atomization energy at 0 K (kcal/mol): -2024.617000415
Atomization energy at 298.15 K (kcal/mol): -2038.026867745
Atomization enthalpy at 298.15 K (kcal/mol): -2050.474763778
Atomization free energy at 298.15 K (kcal/mol): -1876.689911282