Molecule SMILES: CC(O)C1=CNC(O)=C1
Rotational constants A, B, C (GHz): 3.90544, 0.984, 0.8095
Dipole moment mu (Debye): 2.3963
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.1847
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1380.252
Zero-point vibrational energy (Hartree): 0.147177
Internal energy at 0 K (Hartree): -439.116703
Internal energy at 298.15 K (Hartree): -439.107432
Enthalpy at 298.15 K (Hartree): -439.106487
Free energy at 298.15 K (Hartree): -439.150731
Heat capacity at 298.15 K (cal/mol K): 34.891
Atomization energy at 0 K (kcal/mol): -1769.948747855
Atomization energy at 298.15 K (kcal/mol): -1780.128826362
Atomization enthalpy at 298.15 K (kcal/mol): -1790.204110866
Atomization free energy at 298.15 K (kcal/mol): -1648.168076225