Molecule SMILES: OC1(CCC2CC12)C#C
Rotational constants A, B, C (GHz): 2.60609, 1.46519, 1.305
Dipole moment mu (Debye): 1.2299
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1072.7304
Zero-point vibrational energy (Hartree): 0.158974
Internal energy at 0 K (Hartree): -385.85288
Internal energy at 298.15 K (Hartree): -385.844421
Enthalpy at 298.15 K (Hartree): -385.843476
Free energy at 298.15 K (Hartree): -385.885446
Heat capacity at 298.15 K (cal/mol K): 33.702
Atomization energy at 0 K (kcal/mol): -1889.6774650551
Atomization energy at 298.15 K (kcal/mol): -1901.256888632
Atomization enthalpy at 298.15 K (kcal/mol): -1911.925169141
Atomization free energy at 298.15 K (kcal/mol): -1760.8580249721