Molecule SMILES: CC(O)C1C=CNC1=O
Rotational constants A, B, C (GHz): 2.68724, 1.43411, 1.17158
Dipole moment mu (Debye): 2.6457
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1104.4746
Zero-point vibrational energy (Hartree): 0.147712
Internal energy at 0 K (Hartree): -439.130166
Internal energy at 298.15 K (Hartree): -439.121488
Enthalpy at 298.15 K (Hartree): -439.120544
Free energy at 298.15 K (Hartree): -439.163619
Heat capacity at 298.15 K (cal/mol K): 32.926
Atomization energy at 0 K (kcal/mol): -1778.396901522
Atomization energy at 298.15 K (kcal/mol): -1788.949092866
Atomization enthalpy at 298.15 K (kcal/mol): -1799.025004879
Atomization free energy at 298.15 K (kcal/mol): -1656.255412217