Molecule SMILES: Cc1c(cno1)CC#C
Rotational constants A, B, C (GHz): 3.0903, 1.21965, 0.94946
Dipole moment mu (Debye): 2.9923
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1210.6062
Zero-point vibrational energy (Hartree): 0.12281
Internal energy at 0 K (Hartree): -400.717392
Internal energy at 298.15 K (Hartree): -400.708628
Enthalpy at 298.15 K (Hartree): -400.707683
Free energy at 298.15 K (Hartree): -400.751856
Heat capacity at 298.15 K (cal/mol K): 31.351
Atomization energy at 0 K (kcal/mol): -1656.3959742331
Atomization energy at 298.15 K (kcal/mol): -1665.1177218241
Atomization enthalpy at 298.15 K (kcal/mol): -1674.007014318
Atomization free energy at 298.15 K (kcal/mol): -1548.5158819711