Molecule SMILES: CC(C=O)C1=COC=N1
Rotational constants A, B, C (GHz): 3.67416, 1.06386, 0.92551
Dipole moment mu (Debye): 2.5692
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1243.5135
Zero-point vibrational energy (Hartree): 0.123813
Internal energy at 0 K (Hartree): -437.927118
Internal energy at 298.15 K (Hartree): -437.918771
Enthalpy at 298.15 K (Hartree): -437.917826
Free energy at 298.15 K (Hartree): -437.96124
Heat capacity at 298.15 K (cal/mol K): 29.535
Atomization energy at 0 K (kcal/mol): -1651.3250740041
Atomization energy at 298.15 K (kcal/mol): -1660.307865339
Atomization enthalpy at 298.15 K (kcal/mol): -1669.197157833
Atomization free energy at 298.15 K (kcal/mol): -1542.974349992