Molecule SMILES: CCC#CC1C2COC12
Rotational constants A, B, C (GHz): 3.87943, 0.79157, 0.75992
Dipole moment mu (Debye): 1.5064
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1599.9667
Zero-point vibrational energy (Hartree): 0.158343
Internal energy at 0 K (Hartree): -385.818183
Internal energy at 298.15 K (Hartree): -385.809093
Enthalpy at 298.15 K (Hartree): -385.808149
Free energy at 298.15 K (Hartree): -385.854328
Heat capacity at 298.15 K (cal/mol K): 32.79
Atomization energy at 0 K (kcal/mol): -1867.904785282
Atomization energy at 298.15 K (kcal/mol): -1879.0882506801
Atomization enthalpy at 298.15 K (kcal/mol): -1889.757158698
Atomization free energy at 298.15 K (kcal/mol): -1741.3311999101