Molecule SMILES: CC1OC1(C#C)C#C
Rotational constants A, B, C (GHz): 2.69284, 1.92713, 1.3026
Dipole moment mu (Debye): 1.7928
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 946.8785
Zero-point vibrational energy (Hartree): 0.102762
Internal energy at 0 K (Hartree): -345.310787
Internal energy at 298.15 K (Hartree): -345.302355
Enthalpy at 298.15 K (Hartree): -345.301411
Free energy at 298.15 K (Hartree): -345.34327
Heat capacity at 298.15 K (cal/mol K): 30.975
Atomization energy at 0 K (kcal/mol): -1454.042519494
Atomization energy at 298.15 K (kcal/mol): -1461.195494585
Atomization enthalpy at 298.15 K (kcal/mol): -1468.900050087
Atomization free energy at 298.15 K (kcal/mol): -1361.040038113