Molecule SMILES: CC(=O)CCCNC=O
Rotational constants A, B, C (GHz): 4.75966, 0.53427, 0.51572
Dipole moment mu (Debye): 3.1168
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 2125.7542
Zero-point vibrational energy (Hartree): 0.16827
Internal energy at 0 K (Hartree): -440.337989
Internal energy at 298.15 K (Hartree): -440.327139
Enthalpy at 298.15 K (Hartree): -440.326194
Free energy at 298.15 K (Hartree): -440.376717
Heat capacity at 298.15 K (cal/mol K): 36.465
Atomization energy at 0 K (kcal/mol): -1908.4650845151
Atomization energy at 298.15 K (kcal/mol): -1919.431431799
Atomization enthalpy at 298.15 K (kcal/mol): -1930.692708313
Atomization free energy at 298.15 K (kcal/mol): -1776.2627434131