Molecule SMILES: CNc1c(cno1)C#C
Rotational constants A, B, C (GHz): 2.31022, 1.54144, 0.93143
Dipole moment mu (Debye): 3.6349
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1198.2872
Zero-point vibrational energy (Hartree): 0.111765
Internal energy at 0 K (Hartree): -416.772556
Internal energy at 298.15 K (Hartree): -416.763817
Enthalpy at 298.15 K (Hartree): -416.762873
Free energy at 298.15 K (Hartree): -416.80632
Heat capacity at 298.15 K (cal/mol K): 31.404
Atomization energy at 0 K (kcal/mol): -1542.407709365
Atomization energy at 298.15 K (kcal/mol): -1550.2559644281
Atomization enthalpy at 298.15 K (kcal/mol): -1558.552888426
Atomization free energy at 298.15 K (kcal/mol): -1440.4657347701