Molecule SMILES: OC12CC(C1)(C2)C#C
Rotational constants A, B, C (GHz): 6.1086, 1.31296, 1.31128
Dipole moment mu (Debye): 1.2893
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 960.2791
Zero-point vibrational energy (Hartree): 0.129656
Internal energy at 0 K (Hartree): -346.523813
Internal energy at 298.15 K (Hartree): -346.51649
Enthalpy at 298.15 K (Hartree): -346.515545
Free energy at 298.15 K (Hartree): -346.554874
Heat capacity at 298.15 K (cal/mol K): 29.145
Atomization energy at 0 K (kcal/mol): -1587.3756318141
Atomization energy at 298.15 K (kcal/mol): -1597.001619874
Atomization enthalpy at 298.15 K (kcal/mol): -1605.8915398769
Atomization free energy at 298.15 K (kcal/mol): -1480.109870863