Molecule SMILES: CC#CC1C2C3OC2C13
Rotational constants A, B, C (GHz): 5.81968, 0.8508, 0.82001
Dipole moment mu (Debye): 1.9532
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1428.8783
Zero-point vibrational energy (Hartree): 0.134623
Internal energy at 0 K (Hartree): -384.566522
Internal energy at 298.15 K (Hartree): -384.558394
Enthalpy at 298.15 K (Hartree): -384.557449
Free energy at 298.15 K (Hartree): -384.601152
Heat capacity at 298.15 K (cal/mol K): 29.777
Atomization energy at 0 K (kcal/mol): -1710.3278627471
Atomization energy at 298.15 K (kcal/mol): -1720.3378863151
Atomization enthalpy at 298.15 K (kcal/mol): -1729.820174814
Atomization free energy at 298.15 K (kcal/mol): -1596.1745630121