Molecule SMILES: CC(=O)NC1CN2CC12
Rotational constants A, B, C (GHz): 4.27565, 0.88716, 0.82699
Dipole moment mu (Debye): 3.6834
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1435.9858
Zero-point vibrational energy (Hartree): 0.15921
Internal energy at 0 K (Hartree): -419.192686
Internal energy at 298.15 K (Hartree): -419.183591
Enthalpy at 298.15 K (Hartree): -419.182646
Free energy at 298.15 K (Hartree): -419.228973
Heat capacity at 298.15 K (cal/mol K): 32.627
Atomization energy at 0 K (kcal/mol): -1805.357825707
Atomization energy at 298.15 K (kcal/mol): -1816.536898542
Atomization enthalpy at 298.15 K (kcal/mol): -1827.205179051
Atomization free energy at 298.15 K (kcal/mol): -1678.2571327751