Molecule SMILES: CN1CC11COC(=O)C1
Rotational constants A, B, C (GHz): 3.50199, 1.13648, 1.06413
Dipole moment mu (Debye): 4.6618
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1188.6199
Zero-point vibrational energy (Hartree): 0.147618
Internal energy at 0 K (Hartree): -439.097706
Internal energy at 298.15 K (Hartree): -439.089504
Enthalpy at 298.15 K (Hartree): -439.08856
Free energy at 298.15 K (Hartree): -439.130739
Heat capacity at 298.15 K (cal/mol K): 30.962
Atomization energy at 0 K (kcal/mol): -1758.0279593821
Atomization energy at 298.15 K (kcal/mol): -1768.87884501
Atomization enthalpy at 298.15 K (kcal/mol): -1778.954757023
Atomization free energy at 298.15 K (kcal/mol): -1635.622916297