Molecule SMILES: COC12CC1CC2C#C
Rotational constants A, B, C (GHz): 2.10382, 1.61153, 1.11789
Dipole moment mu (Debye): 0.488
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1155.9607
Zero-point vibrational energy (Hartree): 0.157331
Internal energy at 0 K (Hartree): -385.814253
Internal energy at 298.15 K (Hartree): -385.805181
Enthalpy at 298.15 K (Hartree): -385.804236
Free energy at 298.15 K (Hartree): -385.84812
Heat capacity at 298.15 K (cal/mol K): 34.135
Atomization energy at 0 K (kcal/mol): -1865.4386749121
Atomization energy at 298.15 K (kcal/mol): -1876.633435472
Atomization enthalpy at 298.15 K (kcal/mol): -1887.301715981
Atomization free energy at 298.15 K (kcal/mol): -1737.4356240381