Molecule SMILES: CC1C(N)=CC(=O)C1=O
Rotational constants A, B, C (GHz): 2.40544, 1.59731, 1.01205
Dipole moment mu (Debye): 8.0122
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.1524
Electronic spatial extent r2 (Bohr^2): 1130.6579
Zero-point vibrational energy (Hartree): 0.123786
Internal energy at 0 K (Hartree): -437.944339
Internal energy at 298.15 K (Hartree): -437.935476
Enthalpy at 298.15 K (Hartree): -437.934532
Free energy at 298.15 K (Hartree): -437.978044
Heat capacity at 298.15 K (cal/mol K): 32.294
Atomization energy at 0 K (kcal/mol): -1662.1314064931
Atomization energy at 298.15 K (kcal/mol): -1670.790403184
Atomization enthalpy at 298.15 K (kcal/mol): -1679.680323187
Atomization free energy at 298.15 K (kcal/mol): -1553.519011228