Molecule SMILES: CC1(CC2OCC12)C#C
Rotational constants A, B, C (GHz): 3.26831, 1.25972, 1.18328
Dipole moment mu (Debye): 1.1168
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1124.0668
Zero-point vibrational energy (Hartree): 0.158046
Internal energy at 0 K (Hartree): -385.81999
Internal energy at 298.15 K (Hartree): -385.811453
Enthalpy at 298.15 K (Hartree): -385.810508
Free energy at 298.15 K (Hartree): -385.85316
Heat capacity at 298.15 K (cal/mol K): 33.111
Atomization energy at 0 K (kcal/mol): -1869.0386940451
Atomization energy at 298.15 K (kcal/mol): -1880.56917192
Atomization enthalpy at 298.15 K (kcal/mol): -1891.237452429
Atomization free energy at 298.15 K (kcal/mol): -1740.598269398