Molecule SMILES: c1ccnc(c1)OC=O
Rotational constants A, B, C (GHz): 5.32511, 1.00762, 0.85235
Dipole moment mu (Debye): 4.7478
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1258.162
Zero-point vibrational energy (Hartree): 0.10249
Internal energy at 0 K (Hartree): -436.770857
Internal energy at 298.15 K (Hartree): -436.763615
Enthalpy at 298.15 K (Hartree): -436.762671
Free energy at 298.15 K (Hartree): -436.80336
Heat capacity at 298.15 K (cal/mol K): 26.242
Atomization energy at 0 K (kcal/mol): -1553.612510069
Atomization energy at 298.15 K (kcal/mol): -1561.511593361
Atomization enthalpy at 298.15 K (kcal/mol): -1569.215521354
Atomization free energy at 298.15 K (kcal/mol): -1457.616810758