Molecule SMILES: Cc1c(onn1)C#C
Rotational constants A, B, C (GHz): 3.57711, 1.97268, 1.28161
Dipole moment mu (Debye): 3.918
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 875.3237
Zero-point vibrational energy (Hartree): 0.082222
Internal energy at 0 K (Hartree): -377.474712
Internal energy at 298.15 K (Hartree): -377.467515
Enthalpy at 298.15 K (Hartree): -377.466571
Free energy at 298.15 K (Hartree): -377.506382
Heat capacity at 298.15 K (cal/mol K): 25.673
Atomization energy at 0 K (kcal/mol): -1259.698589631
Atomization energy at 298.15 K (kcal/mol): -1265.848177831
Atomization enthalpy at 298.15 K (kcal/mol): -1272.366741323
Atomization free energy at 298.15 K (kcal/mol): -1178.940691367