Molecule SMILES: CCCNC(=O)C(=O)C
Rotational constants A, B, C (GHz): 4.05565, 0.70968, 0.63824
Dipole moment mu (Debye): 1.4114
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1810.9533
Zero-point vibrational energy (Hartree): 0.168461
Internal energy at 0 K (Hartree): -440.347941
Internal energy at 298.15 K (Hartree): -440.337122
Enthalpy at 298.15 K (Hartree): -440.336178
Free energy at 298.15 K (Hartree): -440.385862
Heat capacity at 298.15 K (cal/mol K): 36.973
Atomization energy at 0 K (kcal/mol): -1914.710054083
Atomization energy at 298.15 K (kcal/mol): -1925.6958541461
Atomization enthalpy at 298.15 K (kcal/mol): -1936.957758169
Atomization free energy at 298.15 K (kcal/mol): -1782.001313218