Molecule SMILES: OC1C2CC(C2)C1C#C
Rotational constants A, B, C (GHz): 2.83294, 1.5569, 1.26667
Dipole moment mu (Debye): 1.4382
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1045.3836
Zero-point vibrational energy (Hartree): 0.159957
Internal energy at 0 K (Hartree): -385.8448
Internal energy at 298.15 K (Hartree): -385.836777
Enthalpy at 298.15 K (Hartree): -385.835833
Free energy at 298.15 K (Hartree): -385.877073
Heat capacity at 298.15 K (cal/mol K): 32.071
Atomization energy at 0 K (kcal/mol): -1884.6071923351
Atomization energy at 298.15 K (kcal/mol): -1896.460209836
Atomization enthalpy at 298.15 K (kcal/mol): -1907.129117854
Atomization free energy at 298.15 K (kcal/mol): -1755.6038921151