Molecule SMILES: CNc1cccn1C=O
Rotational constants A, B, C (GHz): 2.12339, 1.66842, 0.99356
Dipole moment mu (Debye): 3.6223
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1175.2587
Zero-point vibrational energy (Hartree): 0.137129
Internal energy at 0 K (Hartree): -418.051629
Internal energy at 298.15 K (Hartree): -418.043158
Enthalpy at 298.15 K (Hartree): -418.042214
Free energy at 298.15 K (Hartree): -418.085194
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -1717.185908608
Atomization energy at 298.15 K (kcal/mol): -1726.9794415711
Atomization enthalpy at 298.15 K (kcal/mol): -1736.462357579
Atomization free energy at 298.15 K (kcal/mol): -1601.74809795