Molecule SMILES: C#CC1CC2OCOC12
Rotational constants A, B, C (GHz): 2.91068, 1.52293, 1.27849
Dipole moment mu (Debye): 1.2113
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1017.164
Zero-point vibrational energy (Hartree): 0.136347
Internal energy at 0 K (Hartree): -421.776785
Internal energy at 298.15 K (Hartree): -421.769122
Enthalpy at 298.15 K (Hartree): -421.768177
Free energy at 298.15 K (Hartree): -421.809268
Heat capacity at 298.15 K (cal/mol K): 29.476
Atomization energy at 0 K (kcal/mol): -1705.5939348511
Atomization energy at 298.15 K (kcal/mol): -1715.895122595
Atomization enthalpy at 298.15 K (kcal/mol): -1725.377411094
Atomization free energy at 298.15 K (kcal/mol): -1589.837349621