Molecule SMILES: CCCCNC(=O)N
Rotational constants A, B, C (GHz): 6.56752, 0.69735, 0.66474
Dipole moment mu (Debye): 3.5525
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1724.2652
Zero-point vibrational energy (Hartree): 0.176892
Internal energy at 0 K (Hartree): -382.372684
Internal energy at 298.15 K (Hartree): -382.362739
Enthalpy at 298.15 K (Hartree): -382.361795
Free energy at 298.15 K (Hartree): -382.408833
Heat capacity at 298.15 K (cal/mol K): 34.962
Atomization energy at 0 K (kcal/mol): -1821.813621723
Atomization energy at 298.15 K (kcal/mol): -1833.347237143
Atomization enthalpy at 298.15 K (kcal/mol): -1844.609768675
Atomization free energy at 298.15 K (kcal/mol): -1690.3824891821