Molecule SMILES: CC12CN3C(CC1=O)C23
Rotational constants A, B, C (GHz): 2.54486, 2.00623, 1.404
Dipole moment mu (Debye): 1.2346
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 952.5942
Zero-point vibrational energy (Hartree): 0.148496
Internal energy at 0 K (Hartree): -401.934104
Internal energy at 298.15 K (Hartree): -401.926657
Enthalpy at 298.15 K (Hartree): -401.925712
Free energy at 298.15 K (Hartree): -401.96573
Heat capacity at 298.15 K (cal/mol K): 29.653
Atomization energy at 0 K (kcal/mol): -1792.042084727
Atomization energy at 298.15 K (kcal/mol): -1803.367367159
Atomization enthalpy at 298.15 K (kcal/mol): -1813.442651663
Atomization free energy at 298.15 K (kcal/mol): -1669.010160151