Molecule SMILES: N=C1CCCCC(=O)N1
Rotational constants A, B, C (GHz): 2.08986, 1.64668, 0.9903
Dipole moment mu (Debye): 1.9194
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1195.1313
Zero-point vibrational energy (Hartree): 0.162367
Internal energy at 0 K (Hartree): -419.264462
Internal energy at 298.15 K (Hartree): -419.256258
Enthalpy at 298.15 K (Hartree): -419.255314
Free energy at 298.15 K (Hartree): -419.297685
Heat capacity at 298.15 K (cal/mol K): 31.331
Atomization energy at 0 K (kcal/mol): -1850.397911691
Atomization energy at 298.15 K (kcal/mol): -1862.1360950451
Atomization enthalpy at 298.15 K (kcal/mol): -1872.805003063
Atomization free energy at 298.15 K (kcal/mol): -1721.3745311831