Molecule SMILES: CC1(C#C)C2C3OC3C12
Rotational constants A, B, C (GHz): 3.97946, 1.30851, 1.14866
Dipole moment mu (Debye): 1.6689
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1074.155
Zero-point vibrational energy (Hartree): 0.133266
Internal energy at 0 K (Hartree): -384.563747
Internal energy at 298.15 K (Hartree): -384.555555
Enthalpy at 298.15 K (Hartree): -384.554611
Free energy at 298.15 K (Hartree): -384.59622
Heat capacity at 298.15 K (cal/mol K): 32.046
Atomization energy at 0 K (kcal/mol): -1708.586525272
Atomization energy at 298.15 K (kcal/mol): -1718.5563882641
Atomization enthalpy at 298.15 K (kcal/mol): -1728.039304272
Atomization free energy at 298.15 K (kcal/mol): -1593.0796886241