Molecule SMILES: C#CC1CC2OCCC12
Rotational constants A, B, C (GHz): 2.82811, 1.45919, 1.2339
Dipole moment mu (Debye): 1.0753
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1073.1939
Zero-point vibrational energy (Hartree): 0.16037
Internal energy at 0 K (Hartree): -385.853452
Internal energy at 298.15 K (Hartree): -385.845574
Enthalpy at 298.15 K (Hartree): -385.84463
Free energy at 298.15 K (Hartree): -385.886063
Heat capacity at 298.15 K (cal/mol K): 31.082
Atomization energy at 0 K (kcal/mol): -1890.0364002031
Atomization energy at 298.15 K (kcal/mol): -1901.9804065091
Atomization enthalpy at 298.15 K (kcal/mol): -1912.649314527
Atomization free energy at 298.15 K (kcal/mol): -1761.245198025