Molecule SMILES: OC1(CC2CC1C2)C#C
Rotational constants A, B, C (GHz): 2.90139, 1.51667, 1.31031
Dipole moment mu (Debye): 1.0614
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1039.9338
Zero-point vibrational energy (Hartree): 0.1596
Internal energy at 0 K (Hartree): -385.843239
Internal energy at 298.15 K (Hartree): -385.835253
Enthalpy at 298.15 K (Hartree): -385.834308
Free energy at 298.15 K (Hartree): -385.875199
Heat capacity at 298.15 K (cal/mol K): 32.588
Atomization energy at 0 K (kcal/mol): -1883.627650786
Atomization energy at 298.15 K (kcal/mol): -1895.5038861201
Atomization enthalpy at 298.15 K (kcal/mol): -1906.172166629
Atomization free energy at 298.15 K (kcal/mol): -1754.427940249