Molecule SMILES: C#CC1C2C3OC1C23
Rotational constants A, B, C (GHz): 5.0124, 1.81197, 1.68561
Dipole moment mu (Debye): 1.9769
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 782.7657
Zero-point vibrational energy (Hartree): 0.106863
Internal energy at 0 K (Hartree): -345.291533
Internal energy at 298.15 K (Hartree): -345.285313
Enthalpy at 298.15 K (Hartree): -345.284369
Free energy at 298.15 K (Hartree): -345.321745
Heat capacity at 298.15 K (cal/mol K): 24.735
Atomization energy at 0 K (kcal/mol): -1441.9604612081
Atomization energy at 298.15 K (kcal/mol): -1450.501486207
Atomization enthalpy at 298.15 K (kcal/mol): -1458.206041709
Atomization free energy at 298.15 K (kcal/mol): -1347.5329068881