Molecule SMILES: CCCC(O)CNC=O
Rotational constants A, B, C (GHz): 4.24956, 0.58663, 0.53697
Dipole moment mu (Debye): 3.6975
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 2077.3103
Zero-point vibrational energy (Hartree): 0.192617
Internal energy at 0 K (Hartree): -441.519029
Internal energy at 298.15 K (Hartree): -441.508083
Enthalpy at 298.15 K (Hartree): -441.507139
Free energy at 298.15 K (Hartree): -441.556471
Heat capacity at 298.15 K (cal/mol K): 38.46
Atomization energy at 0 K (kcal/mol): -2021.7266939611
Atomization energy at 298.15 K (kcal/mol): -2034.409905869
Atomization enthalpy at 298.15 K (kcal/mol): -2046.857801902
Atomization free energy at 298.15 K (kcal/mol): -1875.346414513