Molecule SMILES: CCC1(O)CNCC1=O
Rotational constants A, B, C (GHz): 2.54437, 1.42747, 1.14951
Dipole moment mu (Debye): 0.8915
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1153.1373
Zero-point vibrational energy (Hartree): 0.170762
Internal energy at 0 K (Hartree): -440.302753
Internal energy at 298.15 K (Hartree): -440.293442
Enthalpy at 298.15 K (Hartree): -440.292497
Free energy at 298.15 K (Hartree): -440.33682
Heat capacity at 298.15 K (cal/mol K): 34.992
Atomization energy at 0 K (kcal/mol): -1886.354177391
Atomization energy at 298.15 K (kcal/mol): -1898.286261026
Atomization enthalpy at 298.15 K (kcal/mol): -1909.54753754
Atomization free energy at 298.15 K (kcal/mol): -1751.22701684