Molecule SMILES: c1cc(cnc1)OC=O
Rotational constants A, B, C (GHz): 5.17912, 0.97917, 0.84636
Dipole moment mu (Debye): 3.3481
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1269.3349
Zero-point vibrational energy (Hartree): 0.102346
Internal energy at 0 K (Hartree): -436.758939
Internal energy at 298.15 K (Hartree): -436.751711
Enthalpy at 298.15 K (Hartree): -436.750767
Free energy at 298.15 K (Hartree): -436.791406
Heat capacity at 298.15 K (cal/mol K): 26.235
Atomization energy at 0 K (kcal/mol): -1546.1338578071
Atomization energy at 298.15 K (kcal/mol): -1554.041726225
Atomization enthalpy at 298.15 K (kcal/mol): -1561.745654218
Atomization free energy at 298.15 K (kcal/mol): -1450.115568172