Molecule SMILES: CCCC(=O)C1(C)CN1
Rotational constants A, B, C (GHz): 3.42126, 0.86086, 0.74588
Dipole moment mu (Debye): 2.5427
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1614.6159
Zero-point vibrational energy (Hartree): 0.192258
Internal energy at 0 K (Hartree): -404.357005
Internal energy at 298.15 K (Hartree): -404.346597
Enthalpy at 298.15 K (Hartree): -404.345653
Free energy at 298.15 K (Hartree): -404.39313
Heat capacity at 298.15 K (cal/mol K): 37.622
Atomization energy at 0 K (kcal/mol): -2056.7310285081
Atomization energy at 298.15 K (kcal/mol): -2069.752467767
Atomization enthalpy at 298.15 K (kcal/mol): -2082.2003638
Atomization free energy at 298.15 K (kcal/mol): -1909.780343379