Molecule SMILES: CCC1C2CN(C=O)C12
Rotational constants A, B, C (GHz): 2.25638, 1.39639, 1.0362
Dipole moment mu (Debye): 4.0655
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1228.7284
Zero-point vibrational energy (Hartree): 0.170921
Internal energy at 0 K (Hartree): -403.137396
Internal energy at 298.15 K (Hartree): -403.128497
Enthalpy at 298.15 K (Hartree): -403.127553
Free energy at 298.15 K (Hartree): -403.171705
Heat capacity at 298.15 K (cal/mol K): 32.833
Atomization energy at 0 K (kcal/mol): -1919.2670244411
Atomization energy at 298.15 K (kcal/mol): -1931.458269293
Atomization enthalpy at 298.15 K (kcal/mol): -1942.720173316
Atomization free energy at 298.15 K (kcal/mol): -1784.54774474