Molecule SMILES: CCCC1CCNC1=O
Rotational constants A, B, C (GHz): 2.77248, 1.03147, 0.85196
Dipole moment mu (Debye): 3.5337
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1458.8709
Zero-point vibrational energy (Hartree): 0.195677
Internal energy at 0 K (Hartree): -404.40889
Internal energy at 298.15 K (Hartree): -404.39934
Enthalpy at 298.15 K (Hartree): -404.398396
Free energy at 298.15 K (Hartree): -404.443934
Heat capacity at 298.15 K (cal/mol K): 35.078
Atomization energy at 0 K (kcal/mol): -2089.2893329731
Atomization energy at 298.15 K (kcal/mol): -2102.8491749541
Atomization enthalpy at 298.15 K (kcal/mol): -2115.297070987
Atomization free energy at 298.15 K (kcal/mol): -1941.6603106151