Molecule SMILES: C#CC1=CCC2OCC12
Rotational constants A, B, C (GHz): 3.27123, 1.36713, 1.06183
Dipole moment mu (Debye): 1.2575
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1121.1942
Zero-point vibrational energy (Hartree): 0.136446
Internal energy at 0 K (Hartree): -384.654689
Internal energy at 298.15 K (Hartree): -384.647052
Enthalpy at 298.15 K (Hartree): -384.646107
Free energy at 298.15 K (Hartree): -384.686905
Heat capacity at 298.15 K (cal/mol K): 29.62
Atomization energy at 0 K (kcal/mol): -1765.6534487501
Atomization energy at 298.15 K (kcal/mol): -1775.9715792371
Atomization enthalpy at 298.15 K (kcal/mol): -1785.453867736
Atomization free energy at 298.15 K (kcal/mol): -1649.9853422891