Molecule SMILES: NC(=O)C1CCCC1=O
Rotational constants A, B, C (GHz): 2.56337, 1.45159, 0.99672
Dipole moment mu (Debye): 2.1818
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1175.8994
Zero-point vibrational energy (Hartree): 0.148692
Internal energy at 0 K (Hartree): -439.163948
Internal energy at 298.15 K (Hartree): -439.155585
Enthalpy at 298.15 K (Hartree): -439.154641
Free energy at 298.15 K (Hartree): -439.19744
Heat capacity at 298.15 K (cal/mol K): 31.756
Atomization energy at 0 K (kcal/mol): -1799.59541056
Atomization energy at 298.15 K (kcal/mol): -1810.345267239
Atomization enthalpy at 298.15 K (kcal/mol): -1820.421179252
Atomization free energy at 298.15 K (kcal/mol): -1677.478394106