Molecule SMILES: C#CC1OC2CC=CC12
Rotational constants A, B, C (GHz): 3.059, 1.47719, 1.24169
Dipole moment mu (Debye): 1.7089
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1042.1441
Zero-point vibrational energy (Hartree): 0.136339
Internal energy at 0 K (Hartree): -384.645334
Internal energy at 298.15 K (Hartree): -384.637803
Enthalpy at 298.15 K (Hartree): -384.636859
Free energy at 298.15 K (Hartree): -384.677496
Heat capacity at 298.15 K (cal/mol K): 29.438
Atomization energy at 0 K (kcal/mol): -1759.783102055
Atomization energy at 298.15 K (kcal/mol): -1770.167748496
Atomization enthalpy at 298.15 K (kcal/mol): -1779.650664504
Atomization free energy at 298.15 K (kcal/mol): -1644.081110108