Molecule SMILES: OC1CC(CC#C)C1
Rotational constants A, B, C (GHz): 5.81826, 0.98546, 0.90512
Dipole moment mu (Debye): 1.7901
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1266.1559
Zero-point vibrational energy (Hartree): 0.152322
Internal energy at 0 K (Hartree): -347.758099
Internal energy at 298.15 K (Hartree): -347.74956
Enthalpy at 298.15 K (Hartree): -347.748616
Free energy at 298.15 K (Hartree): -347.791392
Heat capacity at 298.15 K (cal/mol K): 31.868
Atomization energy at 0 K (kcal/mol): -1734.0495854741
Atomization energy at 298.15 K (kcal/mol): -1744.689628078
Atomization enthalpy at 298.15 K (kcal/mol): -1754.7661676
Atomization free energy at 298.15 K (kcal/mol): -1614.813462839