Molecule SMILES: CC1(OC2CC12)C#C
Rotational constants A, B, C (GHz): 3.88724, 1.78361, 1.55589
Dipole moment mu (Debye): 1.6527
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 867.7041
Zero-point vibrational energy (Hartree): 0.128262
Internal energy at 0 K (Hartree): -346.523989
Internal energy at 298.15 K (Hartree): -346.516391
Enthalpy at 298.15 K (Hartree): -346.515447
Free energy at 298.15 K (Hartree): -346.555345
Heat capacity at 298.15 K (cal/mol K): 29.512
Atomization energy at 0 K (kcal/mol): -1587.486073398
Atomization energy at 298.15 K (kcal/mol): -1596.939496483
Atomization enthalpy at 298.15 K (kcal/mol): -1605.830043995
Atomization free energy at 298.15 K (kcal/mol): -1480.405427602