Molecule SMILES: OC12CC1CC(C2)C#C
Rotational constants A, B, C (GHz): 3.74832, 1.07874, 0.95246
Dipole moment mu (Debye): 1.352
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1260.0329
Zero-point vibrational energy (Hartree): 0.159
Internal energy at 0 K (Hartree): -385.854898
Internal energy at 298.15 K (Hartree): -385.846439
Enthalpy at 298.15 K (Hartree): -385.845494
Free energy at 298.15 K (Hartree): -385.88753
Heat capacity at 298.15 K (cal/mol K): 33.736
Atomization energy at 0 K (kcal/mol): -1890.943778217
Atomization energy at 298.15 K (kcal/mol): -1902.5232017941
Atomization enthalpy at 298.15 K (kcal/mol): -1913.191482303
Atomization free energy at 298.15 K (kcal/mol): -1762.165753728