Molecule SMILES: CC(=O)N1CCCC1
Rotational constants A, B, C (GHz): 4.06744, 1.53417, 1.16777
Dipole moment mu (Debye): 3.9419
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1045.7971
Zero-point vibrational energy (Hartree): 0.166851
Internal energy at 0 K (Hartree): -365.115153
Internal energy at 298.15 K (Hartree): -365.106928
Enthalpy at 298.15 K (Hartree): -365.105984
Free energy at 298.15 K (Hartree): -365.148155
Heat capacity at 298.15 K (cal/mol K): 29.869
Atomization energy at 0 K (kcal/mol): -1809.157392702
Atomization energy at 298.15 K (kcal/mol): -1820.882398367
Atomization enthalpy at 298.15 K (kcal/mol): -1831.551933894
Atomization free energy at 298.15 K (kcal/mol): -1682.745077143