Molecule SMILES: C#CC12CC1CC2
Rotational constants A, B, C (GHz): 5.83421, 2.11363, 1.83443
Dipole moment mu (Debye): 0.8024
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 723.9829
Zero-point vibrational energy (Hartree): 0.125016
Internal energy at 0 K (Hartree): -271.323089
Internal energy at 298.15 K (Hartree): -271.316622
Enthalpy at 298.15 K (Hartree): -271.315678
Free energy at 298.15 K (Hartree): -271.353031
Heat capacity at 298.15 K (cal/mol K): 25.23
Atomization energy at 0 K (kcal/mol): -1501.943419009
Atomization energy at 298.15 K (kcal/mol): -1511.218002029
Atomization enthalpy at 298.15 K (kcal/mol): -1519.516181045
Atomization free energy at 298.15 K (kcal/mol): -1403.358617564