Molecule SMILES: CNc1cc(=O)onc1
Rotational constants A, B, C (GHz): 3.91608, 1.12673, 0.87985
Dipole moment mu (Debye): 7.9386
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 1250.2561
Zero-point vibrational energy (Hartree): 0.112452
Internal energy at 0 K (Hartree): -453.949404
Internal energy at 298.15 K (Hartree): -453.941042
Enthalpy at 298.15 K (Hartree): -453.940098
Free energy at 298.15 K (Hartree): -453.983185
Heat capacity at 298.15 K (cal/mol K): 29.932
Atomization energy at 0 K (kcal/mol): -1516.7055682341
Atomization energy at 298.15 K (kcal/mol): -1524.789766681
Atomization enthalpy at 298.15 K (kcal/mol): -1533.086690679
Atomization free energy at 298.15 K (kcal/mol): -1414.51823762