Molecule SMILES: C1CCOCCC#CC1
Rotational constants A, B, C (GHz): 2.22436, 1.63996, 1.03709
Dipole moment mu (Debye): 1.4078
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1195.6299
Zero-point vibrational energy (Hartree): 0.18436
Internal energy at 0 K (Hartree): -387.058305
Internal energy at 298.15 K (Hartree): -387.049664
Enthalpy at 298.15 K (Hartree): -387.048719
Free energy at 298.15 K (Hartree): -387.091215
Heat capacity at 298.15 K (cal/mol K): 33.457
Atomization energy at 0 K (kcal/mol): -2018.2408814661
Atomization energy at 298.15 K (kcal/mol): -2031.4832038931
Atomization enthalpy at 298.15 K (kcal/mol): -2043.337476412
Atomization free energy at 298.15 K (kcal/mol): -1876.2663427071