Molecule SMILES: CC1N(C)C11COC1=O
Rotational constants A, B, C (GHz): 2.67431, 1.21148, 1.19618
Dipole moment mu (Debye): 5.175
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1163.3181
Zero-point vibrational energy (Hartree): 0.146216
Internal energy at 0 K (Hartree): -439.075358
Internal energy at 298.15 K (Hartree): -439.066378
Enthalpy at 298.15 K (Hartree): -439.065434
Free energy at 298.15 K (Hartree): -439.109069
Heat capacity at 298.15 K (cal/mol K): 32.528
Atomization energy at 0 K (kcal/mol): -1744.00438825
Atomization energy at 298.15 K (kcal/mol): -1754.367071876
Atomization enthalpy at 298.15 K (kcal/mol): -1764.442983889
Atomization free energy at 298.15 K (kcal/mol): -1622.024796267