Molecule SMILES: CCC1C(C)CNC1=O
Rotational constants A, B, C (GHz): 2.23232, 1.44615, 1.01971
Dipole moment mu (Debye): 3.6338
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1263.5703
Zero-point vibrational energy (Hartree): 0.195372
Internal energy at 0 K (Hartree): -404.409361
Internal energy at 298.15 K (Hartree): -404.399922
Enthalpy at 298.15 K (Hartree): -404.398978
Free energy at 298.15 K (Hartree): -404.4434
Heat capacity at 298.15 K (cal/mol K): 35.724
Atomization energy at 0 K (kcal/mol): -2089.5848897121
Atomization energy at 298.15 K (kcal/mol): -2103.2143851921
Atomization enthalpy at 298.15 K (kcal/mol): -2115.662281225
Atomization free energy at 298.15 K (kcal/mol): -1941.3252208091