Molecule SMILES: CNc1ccc(=O)[nH]n1
Rotational constants A, B, C (GHz): 4.81892, 1.05053, 0.86814
Dipole moment mu (Debye): 4.8634
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.1527
Electronic spatial extent r2 (Bohr^2): 1281.2557
Zero-point vibrational energy (Hartree): 0.126428
Internal energy at 0 K (Hartree): -434.105175
Internal energy at 298.15 K (Hartree): -434.097102
Enthalpy at 298.15 K (Hartree): -434.096158
Free energy at 298.15 K (Hartree): -434.137855
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1602.182334178
Atomization energy at 298.15 K (kcal/mol): -1611.33643547
Atomization enthalpy at 298.15 K (kcal/mol): -1620.226355473
Atomization free energy at 298.15 K (kcal/mol): -1492.566552022