Molecule SMILES: CCCCNC(=O)CC
Rotational constants A, B, C (GHz): 5.24795, 0.52257, 0.51366
Dipole moment mu (Debye): 3.3445
Isotropic polarizability alpha (Bohr^3): 88.45
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 2304.974
Zero-point vibrational energy (Hartree): 0.215746
Internal energy at 0 K (Hartree): -405.600575
Internal energy at 298.15 K (Hartree): -405.588917
Enthalpy at 298.15 K (Hartree): -405.587972
Free energy at 298.15 K (Hartree): -405.640189
Heat capacity at 298.15 K (cal/mol K): 40.303
Atomization energy at 0 K (kcal/mol): -2209.230775724
Atomization energy at 298.15 K (kcal/mol): -2223.244934221
Atomization enthalpy at 298.15 K (kcal/mol): -2236.878194755
Atomization free energy at 298.15 K (kcal/mol): -2051.0985077241