Molecule SMILES: CC12CCN1C(=O)C2O
Rotational constants A, B, C (GHz): 2.26393, 1.75502, 1.36433
Dipole moment mu (Debye): 2.4917
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1018.5281
Zero-point vibrational energy (Hartree): 0.146934
Internal energy at 0 K (Hartree): -439.074301
Internal energy at 298.15 K (Hartree): -439.065727
Enthalpy at 298.15 K (Hartree): -439.064783
Free energy at 298.15 K (Hartree): -439.107259
Heat capacity at 298.15 K (cal/mol K): 32.222
Atomization energy at 0 K (kcal/mol): -1743.341111237
Atomization energy at 298.15 K (kcal/mol): -1753.958563517
Atomization enthalpy at 298.15 K (kcal/mol): -1764.03447553
Atomization free energy at 298.15 K (kcal/mol): -1620.889004977