Molecule SMILES: CC1CC(O)C1N1CC1
Rotational constants A, B, C (GHz): 1.98584, 1.69292, 1.02609
Dipole moment mu (Debye): 1.9322
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1227.2917
Zero-point vibrational energy (Hartree): 0.193987
Internal energy at 0 K (Hartree): -404.305829
Internal energy at 298.15 K (Hartree): -404.296584
Enthalpy at 298.15 K (Hartree): -404.29564
Free energy at 298.15 K (Hartree): -404.339804
Heat capacity at 298.15 K (cal/mol K): 35.479
Atomization energy at 0 K (kcal/mol): -2024.6176279241
Atomization energy at 298.15 K (kcal/mol): -2038.36886015
Atomization enthalpy at 298.15 K (kcal/mol): -2050.816756183
Atomization free energy at 298.15 K (kcal/mol): -1876.3177984451