Molecule SMILES: Cc1c(onn1)CC#C
Rotational constants A, B, C (GHz): 3.1676, 1.25196, 0.94618
Dipole moment mu (Debye): 3.8659
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1185.4327
Zero-point vibrational energy (Hartree): 0.110279
Internal energy at 0 K (Hartree): -416.759608
Internal energy at 298.15 K (Hartree): -416.750893
Enthalpy at 298.15 K (Hartree): -416.749949
Free energy at 298.15 K (Hartree): -416.794199
Heat capacity at 298.15 K (cal/mol K): 30.841
Atomization energy at 0 K (kcal/mol): -1534.2827228331
Atomization energy at 298.15 K (kcal/mol): -1542.1460381121
Atomization enthalpy at 298.15 K (kcal/mol): -1550.4429621101
Atomization free energy at 298.15 K (kcal/mol): -1432.8596981811