Molecule SMILES: C#CC1CCC2(CC2)C1
Rotational constants A, B, C (GHz): 3.96833, 0.98536, 0.8724
Dipole moment mu (Debye): 0.7248
Isotropic polarizability alpha (Bohr^3): 89.17
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1381.7417
Zero-point vibrational energy (Hartree): 0.182882
Internal energy at 0 K (Hartree): -349.925999
Internal energy at 298.15 K (Hartree): -349.917183
Enthalpy at 298.15 K (Hartree): -349.916239
Free energy at 298.15 K (Hartree): -349.960855
Heat capacity at 298.15 K (cal/mol K): 34.3
Atomization energy at 0 K (kcal/mol): -2071.893528475
Atomization energy at 298.15 K (kcal/mol): -2085.0266643361
Atomization enthalpy at 298.15 K (kcal/mol): -2096.881564364
Atomization free energy at 298.15 K (kcal/mol): -1931.396145902