Molecule SMILES: CC1OC2(CC12)C#C
Rotational constants A, B, C (GHz): 5.55057, 1.4222, 1.28112
Dipole moment mu (Debye): 1.877
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 973.2417
Zero-point vibrational energy (Hartree): 0.128606
Internal energy at 0 K (Hartree): -346.530934
Internal energy at 298.15 K (Hartree): -346.523296
Enthalpy at 298.15 K (Hartree): -346.522351
Free energy at 298.15 K (Hartree): -346.562475
Heat capacity at 298.15 K (cal/mol K): 29.371
Atomization energy at 0 K (kcal/mol): -1591.844123403
Atomization energy at 298.15 K (kcal/mol): -1601.272446128
Atomization enthalpy at 298.15 K (kcal/mol): -1610.162366131
Atomization free energy at 298.15 K (kcal/mol): -1484.879566772