Molecule SMILES: C#CC1(COC1)C2CC2
Rotational constants A, B, C (GHz): 2.27008, 1.47558, 1.11967
Dipole moment mu (Debye): 1.4643
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1160.0222
Zero-point vibrational energy (Hartree): 0.158154
Internal energy at 0 K (Hartree): -385.815074
Internal energy at 298.15 K (Hartree): -385.806243
Enthalpy at 298.15 K (Hartree): -385.805298
Free energy at 298.15 K (Hartree): -385.848876
Heat capacity at 298.15 K (cal/mol K): 33.258
Atomization energy at 0 K (kcal/mol): -1865.953859801
Atomization energy at 298.15 K (kcal/mol): -1877.29985003
Atomization enthalpy at 298.15 K (kcal/mol): -1887.968130539
Atomization free energy at 298.15 K (kcal/mol): -1737.9100208421