Molecule SMILES: Cc1coc(n1)CC#C
Rotational constants A, B, C (GHz): 4.9052, 0.91027, 0.84931
Dipole moment mu (Debye): 1.1319
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1378.4164
Zero-point vibrational energy (Hartree): 0.123183
Internal energy at 0 K (Hartree): -400.755857
Internal energy at 298.15 K (Hartree): -400.747168
Enthalpy at 298.15 K (Hartree): -400.746224
Free energy at 298.15 K (Hartree): -400.790127
Heat capacity at 298.15 K (cal/mol K): 31.307
Atomization energy at 0 K (kcal/mol): -1680.5331079181
Atomization energy at 298.15 K (kcal/mol): -1689.301918684
Atomization enthalpy at 298.15 K (kcal/mol): -1698.191838687
Atomization free energy at 298.15 K (kcal/mol): -1572.53127891