Molecule SMILES: CN1C(=O)CCCC1=O
Rotational constants A, B, C (GHz): 2.11969, 1.90856, 1.04773
Dipole moment mu (Debye): 2.5657
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1119.6905
Zero-point vibrational energy (Hartree): 0.149044
Internal energy at 0 K (Hartree): -439.176195
Internal energy at 298.15 K (Hartree): -439.167716
Enthalpy at 298.15 K (Hartree): -439.166772
Free energy at 298.15 K (Hartree): -439.209843
Heat capacity at 298.15 K (cal/mol K): 31.098
Atomization energy at 0 K (kcal/mol): -1807.2805132831
Atomization energy at 298.15 K (kcal/mol): -1817.957578918
Atomization enthalpy at 298.15 K (kcal/mol): -1828.033490931
Atomization free energy at 298.15 K (kcal/mol): -1685.261388233