Molecule SMILES: CC1(CC2CC1C2)C#C
Rotational constants A, B, C (GHz): 2.7541, 1.53023, 1.29716
Dipole moment mu (Debye): 0.6965
Isotropic polarizability alpha (Bohr^3): 87.65
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1081.3237
Zero-point vibrational energy (Hartree): 0.183354
Internal energy at 0 K (Hartree): -349.916322
Internal energy at 298.15 K (Hartree): -349.908125
Enthalpy at 298.15 K (Hartree): -349.90718
Free energy at 298.15 K (Hartree): -349.948384
Heat capacity at 298.15 K (cal/mol K): 33.76
Atomization energy at 0 K (kcal/mol): -2065.821123882
Atomization energy at 298.15 K (kcal/mol): -2079.3426878141
Atomization enthalpy at 298.15 K (kcal/mol): -2091.196960333
Atomization free energy at 298.15 K (kcal/mol): -1923.570481163