Molecule SMILES: CC(O)C1=C(O)C=CN1
Rotational constants A, B, C (GHz): 2.49547, 1.48904, 0.96146
Dipole moment mu (Debye): 1.4865
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1196.6399
Zero-point vibrational energy (Hartree): 0.147504
Internal energy at 0 K (Hartree): -439.116092
Internal energy at 298.15 K (Hartree): -439.106913
Enthalpy at 298.15 K (Hartree): -439.105969
Free energy at 298.15 K (Hartree): -439.150143
Heat capacity at 298.15 K (cal/mol K): 34.539
Atomization energy at 0 K (kcal/mol): -1769.5653398561
Atomization energy at 298.15 K (kcal/mol): -1779.8031491911
Atomization enthalpy at 298.15 K (kcal/mol): -1789.879061204
Atomization free energy at 298.15 K (kcal/mol): -1647.799100933