Molecule SMILES: CCCC(=O)NCC=O
Rotational constants A, B, C (GHz): 6.13314, 0.54843, 0.52591
Dipole moment mu (Debye): 3.5372
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 2100.5388
Zero-point vibrational energy (Hartree): 0.168115
Internal energy at 0 K (Hartree): -440.333043
Internal energy at 298.15 K (Hartree): -440.322253
Enthalpy at 298.15 K (Hartree): -440.321309
Free energy at 298.15 K (Hartree): -440.371224
Heat capacity at 298.15 K (cal/mol K): 36.562
Atomization energy at 0 K (kcal/mol): -1905.361425001
Atomization energy at 298.15 K (kcal/mol): -1916.365422825
Atomization enthalpy at 298.15 K (kcal/mol): -1927.627326848
Atomization free energy at 298.15 K (kcal/mol): -1772.815836476