Molecule SMILES: Cn1cnccc1=O
Rotational constants A, B, C (GHz): 3.54387, 2.34565, 1.42391
Dipole moment mu (Debye): 2.2184
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 820.2206
Zero-point vibrational energy (Hartree): 0.10979
Internal energy at 0 K (Hartree): -378.791576
Internal energy at 298.15 K (Hartree): -378.784883
Enthalpy at 298.15 K (Hartree): -378.783939
Free energy at 298.15 K (Hartree): -378.822499
Heat capacity at 298.15 K (cal/mol K): 24.634
Atomization energy at 0 K (kcal/mol): -1458.190981493
Atomization energy at 298.15 K (kcal/mol): -1466.433939717
Atomization enthalpy at 298.15 K (kcal/mol): -1474.138495219
Atomization free energy at 298.15 K (kcal/mol): -1363.593372234