Molecule SMILES: CCC(=O)CCNC=O
Rotational constants A, B, C (GHz): 4.17933, 0.65139, 0.60083
Dipole moment mu (Debye): 3.2237
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1872.8517
Zero-point vibrational energy (Hartree): 0.168335
Internal energy at 0 K (Hartree): -440.338616
Internal energy at 298.15 K (Hartree): -440.327774
Enthalpy at 298.15 K (Hartree): -440.32683
Free energy at 298.15 K (Hartree): -440.376838
Heat capacity at 298.15 K (cal/mol K): 36.604
Atomization energy at 0 K (kcal/mol): -1908.8585326581
Atomization energy at 298.15 K (kcal/mol): -1919.829900014
Atomization enthalpy at 298.15 K (kcal/mol): -1931.091804037
Atomization free energy at 298.15 K (kcal/mol): -1776.3386720021