Molecule SMILES: CCCCN(C=O)C=O
Rotational constants A, B, C (GHz): 3.33094, 0.68782, 0.62135
Dipole moment mu (Debye): 6.0184
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1839.0338
Zero-point vibrational energy (Hartree): 0.168405
Internal energy at 0 K (Hartree): -440.331415
Internal energy at 298.15 K (Hartree): -440.320868
Enthalpy at 298.15 K (Hartree): -440.319924
Free energy at 298.15 K (Hartree): -440.368889
Heat capacity at 298.15 K (cal/mol K): 35.783
Atomization energy at 0 K (kcal/mol): -1904.339840349
Atomization energy at 298.15 K (kcal/mol): -1915.4963228601
Atomization enthalpy at 298.15 K (kcal/mol): -1926.7582268831
Atomization free energy at 298.15 K (kcal/mol): -1771.3506029611