Molecule SMILES: CC1NCCCC1=O
Rotational constants A, B, C (GHz): 2.90811, 2.06655, 1.30711
Dipole moment mu (Debye): 3.1761
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 963.4671
Zero-point vibrational energy (Hartree): 0.16692
Internal energy at 0 K (Hartree): -365.092195
Internal energy at 298.15 K (Hartree): -365.084332
Enthalpy at 298.15 K (Hartree): -365.083388
Free energy at 298.15 K (Hartree): -365.124301
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1794.75104108
Atomization energy at 298.15 K (kcal/mol): -1806.7032050031
Atomization enthalpy at 298.15 K (kcal/mol): -1817.37274053
Atomization free energy at 298.15 K (kcal/mol): -1667.776477457