Molecule SMILES: CNc1nccc(=O)o1
Rotational constants A, B, C (GHz): 3.78015, 1.21853, 0.92697
Dipole moment mu (Debye): 4.1181
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1202.3941
Zero-point vibrational energy (Hartree): 0.113502
Internal energy at 0 K (Hartree): -454.019619
Internal energy at 298.15 K (Hartree): -454.01134
Enthalpy at 298.15 K (Hartree): -454.010396
Free energy at 298.15 K (Hartree): -454.053586
Heat capacity at 298.15 K (cal/mol K): 29.284
Atomization energy at 0 K (kcal/mol): -1560.766112669
Atomization energy at 298.15 K (kcal/mol): -1568.9023943631
Atomization enthalpy at 298.15 K (kcal/mol): -1577.199318361
Atomization free energy at 298.15 K (kcal/mol): -1458.695498729