Molecule SMILES: OC1(COC11CC1)C#C
Rotational constants A, B, C (GHz): 2.34613, 1.48505, 1.35508
Dipole moment mu (Debye): 2.1971
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1053.4355
Zero-point vibrational energy (Hartree): 0.132697
Internal energy at 0 K (Hartree): -421.745838
Internal energy at 298.15 K (Hartree): -421.736897
Enthalpy at 298.15 K (Hartree): -421.735953
Free energy at 298.15 K (Hartree): -421.779425
Heat capacity at 298.15 K (cal/mol K): 33.735
Atomization energy at 0 K (kcal/mol): -1686.174413828
Atomization energy at 298.15 K (kcal/mol): -1695.67364507
Atomization enthalpy at 298.15 K (kcal/mol): -1705.156561078
Atomization free energy at 298.15 K (kcal/mol): -1571.110598534