Molecule SMILES: C#CC1(CC1)CC2CC2
Rotational constants A, B, C (GHz): 2.56975, 1.1076, 0.91481
Dipole moment mu (Debye): 0.5898
Isotropic polarizability alpha (Bohr^3): 88.77
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1376.7352
Zero-point vibrational energy (Hartree): 0.181114
Internal energy at 0 K (Hartree): -349.896213
Internal energy at 298.15 K (Hartree): -349.886804
Enthalpy at 298.15 K (Hartree): -349.885859
Free energy at 298.15 K (Hartree): -349.930764
Heat capacity at 298.15 K (cal/mol K): 36.066
Atomization energy at 0 K (kcal/mol): -2053.202545401
Atomization energy at 298.15 K (kcal/mol): -2065.9635684251
Atomization enthalpy at 298.15 K (kcal/mol): -2077.817840944
Atomization free energy at 298.15 K (kcal/mol): -1912.5137725831