Molecule SMILES: OC1C2CC1C2CC#C
Rotational constants A, B, C (GHz): 3.75973, 0.94473, 0.89988
Dipole moment mu (Debye): 1.4762
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1351.2449
Zero-point vibrational energy (Hartree): 0.158522
Internal energy at 0 K (Hartree): -385.795784
Internal energy at 298.15 K (Hartree): -385.787219
Enthalpy at 298.15 K (Hartree): -385.786274
Free energy at 298.15 K (Hartree): -385.829324
Heat capacity at 298.15 K (cal/mol K): 33.349
Atomization energy at 0 K (kcal/mol): -1853.8492111911
Atomization energy at 298.15 K (kcal/mol): -1865.3621188141
Atomization enthalpy at 298.15 K (kcal/mol): -1876.030399323
Atomization free energy at 298.15 K (kcal/mol): -1725.640964874