Molecule SMILES: CC1(CC1)C2(CC2)C#C
Rotational constants A, B, C (GHz): 2.15201, 1.68542, 1.11967
Dipole moment mu (Debye): 0.6965
Isotropic polarizability alpha (Bohr^3): 88.45
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1167.6088
Zero-point vibrational energy (Hartree): 0.180595
Internal energy at 0 K (Hartree): -349.896294
Internal energy at 298.15 K (Hartree): -349.88688
Enthalpy at 298.15 K (Hartree): -349.885935
Free energy at 298.15 K (Hartree): -349.931255
Heat capacity at 298.15 K (cal/mol K): 36.954
Atomization energy at 0 K (kcal/mol): -2053.2533736301
Atomization energy at 298.15 K (kcal/mol): -2066.0112591091
Atomization enthalpy at 298.15 K (kcal/mol): -2077.865531628
Atomization free energy at 298.15 K (kcal/mol): -1912.8218795021