Molecule SMILES: CC#CC1OC2COC12
Rotational constants A, B, C (GHz): 3.54762, 1.02146, 0.92269
Dipole moment mu (Debye): 0.5332
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1326.4871
Zero-point vibrational energy (Hartree): 0.134643
Internal energy at 0 K (Hartree): -421.749622
Internal energy at 298.15 K (Hartree): -421.740953
Enthalpy at 298.15 K (Hartree): -421.740008
Free energy at 298.15 K (Hartree): -421.785082
Heat capacity at 298.15 K (cal/mol K): 30.482
Atomization energy at 0 K (kcal/mol): -1688.5489078841
Atomization energy at 298.15 K (kcal/mol): -1698.218821574
Atomization enthalpy at 298.15 K (kcal/mol): -1707.701110073
Atomization free energy at 298.15 K (kcal/mol): -1574.660416947