Molecule SMILES: CC1C=CC(=O)OC=N1
Rotational constants A, B, C (GHz): 2.87632, 1.44303, 1.14771
Dipole moment mu (Debye): 3.2892
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1078.3788
Zero-point vibrational energy (Hartree): 0.124698
Internal energy at 0 K (Hartree): -437.920387
Internal energy at 298.15 K (Hartree): -437.912337
Enthalpy at 298.15 K (Hartree): -437.911393
Free energy at 298.15 K (Hartree): -437.953978
Heat capacity at 298.15 K (cal/mol K): 29.497
Atomization energy at 0 K (kcal/mol): -1647.1013109251
Atomization energy at 298.15 K (kcal/mol): -1656.270472433
Atomization enthalpy at 298.15 K (kcal/mol): -1665.160392436
Atomization free energy at 298.15 K (kcal/mol): -1538.4173796341