Molecule SMILES: CC1(C)CC2(CC12)C#C
Rotational constants A, B, C (GHz): 3.32046, 1.15815, 1.02259
Dipole moment mu (Debye): 0.9018
Isotropic polarizability alpha (Bohr^3): 91.0
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1263.0797
Zero-point vibrational energy (Hartree): 0.180469
Internal energy at 0 K (Hartree): -349.905923
Internal energy at 298.15 K (Hartree): -349.896645
Enthalpy at 298.15 K (Hartree): -349.895701
Free energy at 298.15 K (Hartree): -349.939146
Heat capacity at 298.15 K (cal/mol K): 36.817
Atomization energy at 0 K (kcal/mol): -2059.295657791
Atomization energy at 298.15 K (kcal/mol): -2072.1388844941
Atomization enthalpy at 298.15 K (kcal/mol): -2083.993784522
Atomization free energy at 298.15 K (kcal/mol): -1917.7735530211