Molecule SMILES: OC1(CC11CCC1)C#C
Rotational constants A, B, C (GHz): 2.57753, 1.35937, 1.13695
Dipole moment mu (Debye): 0.9756
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1161.3527
Zero-point vibrational energy (Hartree): 0.156947
Internal energy at 0 K (Hartree): -385.825999
Internal energy at 298.15 K (Hartree): -385.816869
Enthalpy at 298.15 K (Hartree): -385.815925
Free energy at 298.15 K (Hartree): -385.859674
Heat capacity at 298.15 K (cal/mol K): 35.091
Atomization energy at 0 K (kcal/mol): -1872.8093956261
Atomization energy at 298.15 K (kcal/mol): -1883.967760664
Atomization enthalpy at 298.15 K (kcal/mol): -1894.636668682
Atomization free energy at 298.15 K (kcal/mol): -1744.685863024