Molecule SMILES: COC1(CC2CC12)C#C
Rotational constants A, B, C (GHz): 2.44643, 1.53345, 1.17852
Dipole moment mu (Debye): 0.9845
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1122.2343
Zero-point vibrational energy (Hartree): 0.157307
Internal energy at 0 K (Hartree): -385.811555
Internal energy at 298.15 K (Hartree): -385.802671
Enthalpy at 298.15 K (Hartree): -385.801726
Free energy at 298.15 K (Hartree): -385.844763
Heat capacity at 298.15 K (cal/mol K): 34.105
Atomization energy at 0 K (kcal/mol): -1863.74565563
Atomization energy at 298.15 K (kcal/mol): -1875.058387882
Atomization enthalpy at 298.15 K (kcal/mol): -1885.726668391
Atomization free energy at 298.15 K (kcal/mol): -1735.329076325