Molecule SMILES: Cn1c(cnc1C#N)O
Rotational constants A, B, C (GHz): 3.4079, 1.36361, 0.97993
Dipole moment mu (Debye): 6.3573
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1109.1607
Zero-point vibrational energy (Hartree): 0.101813
Internal energy at 0 K (Hartree): -432.914111
Internal energy at 298.15 K (Hartree): -432.905737
Enthalpy at 298.15 K (Hartree): -432.904793
Free energy at 298.15 K (Hartree): -432.947692
Heat capacity at 298.15 K (cal/mol K): 29.431
Atomization energy at 0 K (kcal/mol): -1482.630574516
Atomization energy at 298.15 K (kcal/mol): -1489.818690111
Atomization enthalpy at 298.15 K (kcal/mol): -1497.522618104
Atomization free energy at 298.15 K (kcal/mol): -1386.951139741