Molecule SMILES: CC#CC1OC11COC1
Rotational constants A, B, C (GHz): 3.87827, 0.8434, 0.7535
Dipole moment mu (Debye): 2.3091
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1528.5831
Zero-point vibrational energy (Hartree): 0.133408
Internal energy at 0 K (Hartree): -421.753036
Internal energy at 298.15 K (Hartree): -421.7438
Enthalpy at 298.15 K (Hartree): -421.742856
Free energy at 298.15 K (Hartree): -421.788764
Heat capacity at 298.15 K (cal/mol K): 32.017
Atomization energy at 0 K (kcal/mol): -1690.6912236101
Atomization energy at 298.15 K (kcal/mol): -1700.0053396971
Atomization enthalpy at 298.15 K (kcal/mol): -1709.4882557051
Atomization free energy at 298.15 K (kcal/mol): -1576.970905085