Molecule SMILES: Cc1c(cno1)C#C
Rotational constants A, B, C (GHz): 3.59824, 1.89514, 1.25101
Dipole moment mu (Debye): 2.6415
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 903.9658
Zero-point vibrational energy (Hartree): 0.094509
Internal energy at 0 K (Hartree): -361.437311
Internal energy at 298.15 K (Hartree): -361.429979
Enthalpy at 298.15 K (Hartree): -361.429035
Free energy at 298.15 K (Hartree): -361.469068
Heat capacity at 298.15 K (cal/mol K): 26.507
Atomization energy at 0 K (kcal/mol): -1384.833296866
Atomization energy at 298.15 K (kcal/mol): -1391.787351604
Atomization enthalpy at 298.15 K (kcal/mol): -1398.898911101
Atomization free energy at 298.15 K (kcal/mol): -1297.752617918