Molecule SMILES: OC1(CCC11CO1)C#C
Rotational constants A, B, C (GHz): 2.29544, 1.48464, 1.39945
Dipole moment mu (Debye): 1.7643
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1045.4437
Zero-point vibrational energy (Hartree): 0.132986
Internal energy at 0 K (Hartree): -421.751662
Internal energy at 298.15 K (Hartree): -421.742766
Enthalpy at 298.15 K (Hartree): -421.741822
Free energy at 298.15 K (Hartree): -421.785
Heat capacity at 298.15 K (cal/mol K): 33.606
Atomization energy at 0 K (kcal/mol): -1689.8290262441
Atomization energy at 298.15 K (kcal/mol): -1699.3564953911
Atomization enthalpy at 298.15 K (kcal/mol): -1708.839411399
Atomization free energy at 298.15 K (kcal/mol): -1574.6089612091