Molecule SMILES: CC1(C)OC2(CC12)C#C
Rotational constants A, B, C (GHz): 3.30363, 1.25356, 1.08287
Dipole moment mu (Debye): 1.8384
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1183.6439
Zero-point vibrational energy (Hartree): 0.155892
Internal energy at 0 K (Hartree): -385.826854
Internal energy at 298.15 K (Hartree): -385.817743
Enthalpy at 298.15 K (Hartree): -385.816799
Free energy at 298.15 K (Hartree): -385.859993
Heat capacity at 298.15 K (cal/mol K): 35.542
Atomization energy at 0 K (kcal/mol): -1873.3459158211
Atomization energy at 298.15 K (kcal/mol): -1884.51620353
Atomization enthalpy at 298.15 K (kcal/mol): -1895.185111548
Atomization free energy at 298.15 K (kcal/mol): -1744.886038395