Molecule SMILES: CCc1c(cno1)C#C
Rotational constants A, B, C (GHz): 2.08292, 1.57807, 0.94746
Dipole moment mu (Debye): 2.6152
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1217.1362
Zero-point vibrational energy (Hartree): 0.123313
Internal energy at 0 K (Hartree): -400.725278
Internal energy at 298.15 K (Hartree): -400.716705
Enthalpy at 298.15 K (Hartree): -400.715761
Free energy at 298.15 K (Hartree): -400.759188
Heat capacity at 298.15 K (cal/mol K): 31.252
Atomization energy at 0 K (kcal/mol): -1661.344510207
Atomization energy at 298.15 K (kcal/mol): -1670.1861120171
Atomization enthalpy at 298.15 K (kcal/mol): -1679.07603202
Atomization free energy at 298.15 K (kcal/mol): -1553.1167779591