Molecule SMILES: C#CC1CC2OCC12
Rotational constants A, B, C (GHz): 3.95086, 1.74753, 1.49811
Dipole moment mu (Debye): 1.6549
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 870.3742
Zero-point vibrational energy (Hartree): 0.130399
Internal energy at 0 K (Hartree): -346.530544
Internal energy at 298.15 K (Hartree): -346.523456
Enthalpy at 298.15 K (Hartree): -346.522511
Free energy at 298.15 K (Hartree): -346.562089
Heat capacity at 298.15 K (cal/mol K): 27.087
Atomization energy at 0 K (kcal/mol): -1591.5993948931
Atomization energy at 298.15 K (kcal/mol): -1601.3728475681
Atomization enthalpy at 298.15 K (kcal/mol): -1610.262767571
Atomization free energy at 298.15 K (kcal/mol): -1484.6373482981