Molecule SMILES: CCC1(CC2CC12)C#C
Rotational constants A, B, C (GHz): 2.31701, 1.46432, 1.12092
Dipole moment mu (Debye): 0.5587
Isotropic polarizability alpha (Bohr^3): 88.05
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1196.1536
Zero-point vibrational energy (Hartree): 0.18129
Internal energy at 0 K (Hartree): -349.894879
Internal energy at 298.15 K (Hartree): -349.885743
Enthalpy at 298.15 K (Hartree): -349.884799
Free energy at 298.15 K (Hartree): -349.928258
Heat capacity at 298.15 K (cal/mol K): 35.77
Atomization energy at 0 K (kcal/mol): -2052.365448395
Atomization energy at 298.15 K (kcal/mol): -2065.2977813761
Atomization enthalpy at 298.15 K (kcal/mol): -2077.152681404
Atomization free energy at 298.15 K (kcal/mol): -1910.9412350291