Molecule SMILES: C#CC1OC2C3OC3C12
Rotational constants A, B, C (GHz): 3.12942, 1.68269, 1.38885
Dipole moment mu (Debye): 2.9594
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 930.3822
Zero-point vibrational energy (Hartree): 0.111359
Internal energy at 0 K (Hartree): -420.503369
Internal energy at 298.15 K (Hartree): -420.496294
Enthalpy at 298.15 K (Hartree): -420.49535
Free energy at 298.15 K (Hartree): -420.534828
Heat capacity at 298.15 K (cal/mol K): 27.848
Atomization energy at 0 K (kcal/mol): -1534.3655540211
Atomization energy at 298.15 K (kcal/mol): -1543.258611569
Atomization enthalpy at 298.15 K (kcal/mol): -1551.555535567
Atomization free energy at 298.15 K (kcal/mol): -1431.337361347