Molecule SMILES: Cn1cccnc1=O
Rotational constants A, B, C (GHz): 3.53333, 2.40074, 1.44224
Dipole moment mu (Debye): 5.6132
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 814.8629
Zero-point vibrational energy (Hartree): 0.109378
Internal energy at 0 K (Hartree): -378.786153
Internal energy at 298.15 K (Hartree): -378.77942
Enthalpy at 298.15 K (Hartree): -378.778476
Free energy at 298.15 K (Hartree): -378.817206
Heat capacity at 298.15 K (cal/mol K): 24.775
Atomization energy at 0 K (kcal/mol): -1454.788000186
Atomization energy at 298.15 K (kcal/mol): -1463.0058580501
Atomization enthalpy at 298.15 K (kcal/mol): -1470.710413552
Atomization free energy at 298.15 K (kcal/mol): -1360.271967097