Molecule SMILES: CC12CN3CC1C(=O)C23
Rotational constants A, B, C (GHz): 2.50323, 1.99548, 1.4661
Dipole moment mu (Debye): 3.1156
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 943.1668
Zero-point vibrational energy (Hartree): 0.149142
Internal energy at 0 K (Hartree): -401.906054
Internal energy at 298.15 K (Hartree): -401.8989
Enthalpy at 298.15 K (Hartree): -401.897956
Free energy at 298.15 K (Hartree): -401.937343
Heat capacity at 298.15 K (cal/mol K): 28.968
Atomization energy at 0 K (kcal/mol): -1774.440457277
Atomization energy at 298.15 K (kcal/mol): -1785.9495998461
Atomization enthalpy at 298.15 K (kcal/mol): -1796.025511859
Atomization free energy at 298.15 K (kcal/mol): -1651.197062168