Molecule SMILES: OC12CC3C1C3(C2)C#C
Rotational constants A, B, C (GHz): 4.20042, 1.21106, 1.09906
Dipole moment mu (Debye): 1.3186
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1114.1894
Zero-point vibrational energy (Hartree): 0.134542
Internal energy at 0 K (Hartree): -384.605809
Internal energy at 298.15 K (Hartree): -384.597823
Enthalpy at 298.15 K (Hartree): -384.596879
Free energy at 298.15 K (Hartree): -384.637889
Heat capacity at 298.15 K (cal/mol K): 31.846
Atomization energy at 0 K (kcal/mol): -1734.9808088301
Atomization energy at 298.15 K (kcal/mol): -1745.0799386761
Atomization enthalpy at 298.15 K (kcal/mol): -1754.562854684
Atomization free energy at 298.15 K (kcal/mol): -1619.227361145