Molecule SMILES: CN1CCCC(=O)C1
Rotational constants A, B, C (GHz): 3.19936, 1.78988, 1.23011
Dipole moment mu (Debye): 3.1011
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1004.7936
Zero-point vibrational energy (Hartree): 0.166517
Internal energy at 0 K (Hartree): -365.084376
Internal energy at 298.15 K (Hartree): -365.076593
Enthalpy at 298.15 K (Hartree): -365.075648
Free energy at 298.15 K (Hartree): -365.11641
Heat capacity at 298.15 K (cal/mol K): 29.586
Atomization energy at 0 K (kcal/mol): -1789.844548209
Atomization energy at 298.15 K (kcal/mol): -1801.846912852
Atomization enthalpy at 298.15 K (kcal/mol): -1812.51582087
Atomization free energy at 298.15 K (kcal/mol): -1662.824803938