Molecule SMILES: CCC1NC(CO)C1=O
Rotational constants A, B, C (GHz): 2.23606, 1.22351, 1.00866
Dipole moment mu (Debye): 3.7892
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1297.7203
Zero-point vibrational energy (Hartree): 0.170023
Internal energy at 0 K (Hartree): -440.281303
Internal energy at 298.15 K (Hartree): -440.271751
Enthalpy at 298.15 K (Hartree): -440.270807
Free energy at 298.15 K (Hartree): -440.316283
Heat capacity at 298.15 K (cal/mol K): 34.867
Atomization energy at 0 K (kcal/mol): -1872.894109341
Atomization energy at 298.15 K (kcal/mol): -1884.674963307
Atomization enthalpy at 298.15 K (kcal/mol): -1895.93686733
Atomization free energy at 298.15 K (kcal/mol): -1738.339864507