Molecule SMILES: C#CC1CC2CC12
Rotational constants A, B, C (GHz): 5.77597, 2.11839, 1.87636
Dipole moment mu (Debye): 0.8713
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 713.3266
Zero-point vibrational energy (Hartree): 0.125253
Internal energy at 0 K (Hartree): -271.316922
Internal energy at 298.15 K (Hartree): -271.310553
Enthalpy at 298.15 K (Hartree): -271.309609
Free energy at 298.15 K (Hartree): -271.346906
Heat capacity at 298.15 K (cal/mol K): 24.758
Atomization energy at 0 K (kcal/mol): -1498.073571006
Atomization energy at 298.15 K (kcal/mol): -1507.4096499081
Atomization enthalpy at 298.15 K (kcal/mol): -1515.707828924
Atomization free energy at 298.15 K (kcal/mol): -1399.515124939