Molecule SMILES: OCC1CC(=O)NC=C1
Rotational constants A, B, C (GHz): 3.53898, 1.04336, 0.83512
Dipole moment mu (Debye): 3.1001
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1331.8846
Zero-point vibrational energy (Hartree): 0.148833
Internal energy at 0 K (Hartree): -439.129759
Internal energy at 298.15 K (Hartree): -439.121164
Enthalpy at 298.15 K (Hartree): -439.12022
Free energy at 298.15 K (Hartree): -439.163256
Heat capacity at 298.15 K (cal/mol K): 32.161
Atomization energy at 0 K (kcal/mol): -1778.1415053591
Atomization energy at 298.15 K (kcal/mol): -1788.74577995
Atomization enthalpy at 298.15 K (kcal/mol): -1798.821691963
Atomization free energy at 298.15 K (kcal/mol): -1656.02762645