Molecule SMILES: CC12C3CCN1C(=O)C23
Rotational constants A, B, C (GHz): 2.44662, 1.85694, 1.51289
Dipole moment mu (Debye): 4.165
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 962.3545
Zero-point vibrational energy (Hartree): 0.149278
Internal energy at 0 K (Hartree): -401.952344
Internal energy at 298.15 K (Hartree): -401.944912
Enthalpy at 298.15 K (Hartree): -401.943968
Free energy at 298.15 K (Hartree): -401.984005
Heat capacity at 298.15 K (cal/mol K): 29.331
Atomization energy at 0 K (kcal/mol): -1803.487848887
Atomization energy at 298.15 K (kcal/mol): -1814.822543954
Atomization enthalpy at 298.15 K (kcal/mol): -1824.898455967
Atomization free energy at 298.15 K (kcal/mol): -1680.4778871261