Molecule SMILES: CCC1NC1C(C)=O
Rotational constants A, B, C (GHz): 4.01291, 1.2037, 1.09413
Dipole moment mu (Debye): 3.745
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1180.4813
Zero-point vibrational energy (Hartree): 0.163748
Internal energy at 0 K (Hartree): -365.061584
Internal energy at 298.15 K (Hartree): -365.052402
Enthalpy at 298.15 K (Hartree): -365.051458
Free energy at 298.15 K (Hartree): -365.095965
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1775.542363081
Atomization energy at 298.15 K (kcal/mol): -1786.666842633
Atomization enthalpy at 298.15 K (kcal/mol): -1797.33637816
Atomization free energy at 298.15 K (kcal/mol): -1649.995382433