Molecule SMILES: CCC1COCC1C#C
Rotational constants A, B, C (GHz): 1.84138, 1.54401, 0.90613
Dipole moment mu (Debye): 1.1218
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1325.5911
Zero-point vibrational energy (Hartree): 0.1823
Internal energy at 0 K (Hartree): -387.064099
Internal energy at 298.15 K (Hartree): -387.05466
Enthalpy at 298.15 K (Hartree): -387.053715
Free energy at 298.15 K (Hartree): -387.098966
Heat capacity at 298.15 K (cal/mol K): 35.212
Atomization energy at 0 K (kcal/mol): -2021.876668612
Atomization energy at 298.15 K (kcal/mol): -2034.6182388571
Atomization enthalpy at 298.15 K (kcal/mol): -2046.472511376
Atomization free energy at 298.15 K (kcal/mol): -1881.1301649661