Molecule SMILES: OC12CC1CC(=C2)C#C
Rotational constants A, B, C (GHz): 4.06732, 1.08106, 0.95262
Dipole moment mu (Debye): 1.3943
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1234.0816
Zero-point vibrational energy (Hartree): 0.134881
Internal energy at 0 K (Hartree): -384.654852
Internal energy at 298.15 K (Hartree): -384.646623
Enthalpy at 298.15 K (Hartree): -384.645679
Free energy at 298.15 K (Hartree): -384.687238
Heat capacity at 298.15 K (cal/mol K): 32.491
Atomization energy at 0 K (kcal/mol): -1765.7557327171
Atomization energy at 298.15 K (kcal/mol): -1775.702377876
Atomization enthalpy at 298.15 K (kcal/mol): -1785.185293884
Atomization free energy at 298.15 K (kcal/mol): -1650.1943027861