Molecule SMILES: OC12CC(C1)C2C#C
Rotational constants A, B, C (GHz): 3.54835, 1.82176, 1.51066
Dipole moment mu (Debye): 1.7942
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 873.4813
Zero-point vibrational energy (Hartree): 0.129708
Internal energy at 0 K (Hartree): -346.519286
Internal energy at 298.15 K (Hartree): -346.511968
Enthalpy at 298.15 K (Hartree): -346.511024
Free energy at 298.15 K (Hartree): -346.550453
Heat capacity at 298.15 K (cal/mol K): 28.838
Atomization energy at 0 K (kcal/mol): -1584.5348985711
Atomization energy at 298.15 K (kcal/mol): -1594.164024176
Atomization enthalpy at 298.15 K (kcal/mol): -1603.054571688
Atomization free energy at 298.15 K (kcal/mol): -1477.335653574