Molecule SMILES: CC1OC(C#C)C1C
Rotational constants A, B, C (GHz): 3.17844, 1.62254, 1.38429
Dipole moment mu (Debye): 1.8543
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 982.3027
Zero-point vibrational energy (Hartree): 0.15161
Internal energy at 0 K (Hartree): -347.757343
Internal energy at 298.15 K (Hartree): -347.7486
Enthalpy at 298.15 K (Hartree): -347.747656
Free energy at 298.15 K (Hartree): -347.791633
Heat capacity at 298.15 K (cal/mol K): 32.041
Atomization energy at 0 K (kcal/mol): -1733.57518867
Atomization energy at 298.15 K (kcal/mol): -1744.087219438
Atomization enthalpy at 298.15 K (kcal/mol): -1754.16375896
Atomization free energy at 298.15 K (kcal/mol): -1614.964692508