Molecule SMILES: C#CC12CC3C1CC23
Rotational constants A, B, C (GHz): 4.09032, 1.98712, 1.6036
Dipole moment mu (Debye): 0.616
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 824.2958
Zero-point vibrational energy (Hartree): 0.130751
Internal energy at 0 K (Hartree): -309.360378
Internal energy at 298.15 K (Hartree): -309.353901
Enthalpy at 298.15 K (Hartree): -309.352957
Free energy at 298.15 K (Hartree): -309.39068
Heat capacity at 298.15 K (cal/mol K): 26.321
Atomization energy at 0 K (kcal/mol): -1621.4945511621
Atomization energy at 298.15 K (kcal/mol): -1631.6520393451
Atomization enthalpy at 298.15 K (kcal/mol): -1640.542586857
Atomization free energy at 298.15 K (kcal/mol): -1514.008534552