Molecule SMILES: CCCC1CNC(=O)C1
Rotational constants A, B, C (GHz): 5.1998, 0.70828, 0.64679
Dipole moment mu (Debye): 3.9867
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1760.3487
Zero-point vibrational energy (Hartree): 0.195411
Internal energy at 0 K (Hartree): -404.409602
Internal energy at 298.15 K (Hartree): -404.400065
Enthalpy at 298.15 K (Hartree): -404.399121
Free energy at 298.15 K (Hartree): -404.444575
Heat capacity at 298.15 K (cal/mol K): 35.197
Atomization energy at 0 K (kcal/mol): -2089.736119381
Atomization energy at 298.15 K (kcal/mol): -2103.304118979
Atomization enthalpy at 298.15 K (kcal/mol): -2115.752015012
Atomization free energy at 298.15 K (kcal/mol): -1942.0625438841