Molecule SMILES: CC12C3CN1CC(=O)C23
Rotational constants A, B, C (GHz): 2.80291, 1.59117, 1.45355
Dipole moment mu (Debye): 2.8694
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 988.2647
Zero-point vibrational energy (Hartree): 0.148667
Internal energy at 0 K (Hartree): -401.933662
Internal energy at 298.15 K (Hartree): -401.926241
Enthalpy at 298.15 K (Hartree): -401.925297
Free energy at 298.15 K (Hartree): -401.965326
Heat capacity at 298.15 K (cal/mol K): 29.526
Atomization energy at 0 K (kcal/mol): -1791.7647257491
Atomization energy at 298.15 K (kcal/mol): -1803.1063234151
Atomization enthalpy at 298.15 K (kcal/mol): -1813.182235428
Atomization free energy at 298.15 K (kcal/mol): -1668.756646515