Molecule SMILES: C#CC1COCC2OC12
Rotational constants A, B, C (GHz): 2.8016, 1.5421, 1.22744
Dipole moment mu (Debye): 2.6665
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1041.9696
Zero-point vibrational energy (Hartree): 0.136108
Internal energy at 0 K (Hartree): -421.767151
Internal energy at 298.15 K (Hartree): -421.759364
Enthalpy at 298.15 K (Hartree): -421.75842
Free energy at 298.15 K (Hartree): -421.79957
Heat capacity at 298.15 K (cal/mol K): 29.97
Atomization energy at 0 K (kcal/mol): -1699.5485131451
Atomization energy at 298.15 K (kcal/mol): -1709.771889773
Atomization enthalpy at 298.15 K (kcal/mol): -1719.2548057811
Atomization free energy at 298.15 K (kcal/mol): -1583.751767339