Molecule SMILES: CN1CCCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.23838, 1.76147, 1.02858
Dipole moment mu (Debye): 5.9148
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1143.2278
Zero-point vibrational energy (Hartree): 0.148485
Internal energy at 0 K (Hartree): -439.140398
Internal energy at 298.15 K (Hartree): -439.131786
Enthalpy at 298.15 K (Hartree): -439.130842
Free energy at 298.15 K (Hartree): -439.174169
Heat capacity at 298.15 K (cal/mol K): 31.398
Atomization energy at 0 K (kcal/mol): -1784.81757361
Atomization energy at 298.15 K (kcal/mol): -1795.411180548
Atomization enthalpy at 298.15 K (kcal/mol): -1805.487092561
Atomization free energy at 298.15 K (kcal/mol): -1662.875632167