Molecule SMILES: OC1CCC2(CC12)C#C
Rotational constants A, B, C (GHz): 3.70397, 1.13478, 1.00597
Dipole moment mu (Debye): 1.631
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1216.2488
Zero-point vibrational energy (Hartree): 0.159192
Internal energy at 0 K (Hartree): -385.857391
Internal energy at 298.15 K (Hartree): -385.84885
Enthalpy at 298.15 K (Hartree): -385.847906
Free energy at 298.15 K (Hartree): -385.890158
Heat capacity at 298.15 K (cal/mol K): 33.693
Atomization energy at 0 K (kcal/mol): -1892.5081581541
Atomization energy at 298.15 K (kcal/mol): -1904.0361259931
Atomization enthalpy at 298.15 K (kcal/mol): -1914.705034011
Atomization free energy at 298.15 K (kcal/mol): -1763.81484738