Molecule SMILES: CC1CN2C3C2C(=O)C13
Rotational constants A, B, C (GHz): 2.37713, 2.01294, 1.38846
Dipole moment mu (Debye): 2.5843
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 969.4985
Zero-point vibrational energy (Hartree): 0.148987
Internal energy at 0 K (Hartree): -401.934406
Internal energy at 298.15 K (Hartree): -401.927076
Enthalpy at 298.15 K (Hartree): -401.926132
Free energy at 298.15 K (Hartree): -401.966105
Heat capacity at 298.15 K (cal/mol K): 29.055
Atomization energy at 0 K (kcal/mol): -1792.2315924451
Atomization energy at 298.15 K (kcal/mol): -1803.6302934301
Atomization enthalpy at 298.15 K (kcal/mol): -1813.706205443
Atomization free energy at 298.15 K (kcal/mol): -1669.2454760261