Molecule SMILES: COCCCCC(=O)N
Rotational constants A, B, C (GHz): 6.84251, 0.44845, 0.42821
Dipole moment mu (Debye): 2.5441
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 2510.4691
Zero-point vibrational energy (Hartree): 0.191683
Internal energy at 0 K (Hartree): -441.515332
Internal energy at 298.15 K (Hartree): -441.503756
Enthalpy at 298.15 K (Hartree): -441.502812
Free energy at 298.15 K (Hartree): -441.554506
Heat capacity at 298.15 K (cal/mol K): 39.031
Atomization energy at 0 K (kcal/mol): -2019.4067931881
Atomization energy at 298.15 K (kcal/mol): -2031.6946744261
Atomization enthalpy at 298.15 K (kcal/mol): -2044.142570459
Atomization free energy at 298.15 K (kcal/mol): -1874.1133593281