Molecule SMILES: C#CC1OC2(CC2)C=C1
Rotational constants A, B, C (GHz): 3.74022, 1.16942, 1.04119
Dipole moment mu (Debye): 1.4994
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1183.1948
Zero-point vibrational energy (Hartree): 0.13434
Internal energy at 0 K (Hartree): -384.636668
Internal energy at 298.15 K (Hartree): -384.628523
Enthalpy at 298.15 K (Hartree): -384.627578
Free energy at 298.15 K (Hartree): -384.669716
Heat capacity at 298.15 K (cal/mol K): 31.581
Atomization energy at 0 K (kcal/mol): -1754.345109061
Atomization energy at 298.15 K (kcal/mol): -1764.344464976
Atomization enthalpy at 298.15 K (kcal/mol): -1773.826753475
Atomization free energy at 298.15 K (kcal/mol): -1639.199090088