Molecule SMILES: Cc1coc(n1)C#N
Rotational constants A, B, C (GHz): 6.76149, 1.35866, 1.13932
Dipole moment mu (Debye): 5.0461
Isotropic polarizability alpha (Bohr^3): 65.43
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 973.2393
Zero-point vibrational energy (Hartree): 0.084622
Internal energy at 0 K (Hartree): -377.567486
Internal energy at 298.15 K (Hartree): -377.56064
Enthalpy at 298.15 K (Hartree): -377.559696
Free energy at 298.15 K (Hartree): -377.598762
Heat capacity at 298.15 K (cal/mol K): 24.15
Atomization energy at 0 K (kcal/mol): -1317.915109597
Atomization energy at 298.15 K (kcal/mol): -1324.284953456
Atomization enthalpy at 298.15 K (kcal/mol): -1330.803516948
Atomization free energy at 298.15 K (kcal/mol): -1236.909972787