Molecule SMILES: CCC(CO)CNC=O
Rotational constants A, B, C (GHz): 2.29441, 0.87809, 0.67363
Dipole moment mu (Debye): 5.409
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1699.0733
Zero-point vibrational energy (Hartree): 0.193042
Internal energy at 0 K (Hartree): -441.513018
Internal energy at 298.15 K (Hartree): -441.502071
Enthalpy at 298.15 K (Hartree): -441.501127
Free energy at 298.15 K (Hartree): -441.550454
Heat capacity at 298.15 K (cal/mol K): 38.375
Atomization energy at 0 K (kcal/mol): -2017.9547373621
Atomization energy at 298.15 K (kcal/mol): -2030.637321761
Atomization enthalpy at 298.15 K (kcal/mol): -2043.085217794
Atomization free energy at 298.15 K (kcal/mol): -1871.57069286