Molecule SMILES: OC1CCC1CC#C
Rotational constants A, B, C (GHz): 4.03932, 1.2956, 1.07171
Dipole moment mu (Debye): 2.0058
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1109.4117
Zero-point vibrational energy (Hartree): 0.152453
Internal energy at 0 K (Hartree): -347.7568
Internal energy at 298.15 K (Hartree): -347.748252
Enthalpy at 298.15 K (Hartree): -347.747308
Free energy at 298.15 K (Hartree): -347.789897
Heat capacity at 298.15 K (cal/mol K): 31.843
Atomization energy at 0 K (kcal/mol): -1733.234451283
Atomization energy at 298.15 K (kcal/mol): -1743.868846306
Atomization enthalpy at 298.15 K (kcal/mol): -1753.9453858279
Atomization free energy at 298.15 K (kcal/mol): -1613.8753368841