Molecule SMILES: C#CC1C2C3OC2C13
Rotational constants A, B, C (GHz): 6.76972, 1.50572, 1.44865
Dipole moment mu (Debye): 1.3552
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 851.8965
Zero-point vibrational energy (Hartree): 0.106302
Internal energy at 0 K (Hartree): -345.266535
Internal energy at 298.15 K (Hartree): -345.260286
Enthalpy at 298.15 K (Hartree): -345.259342
Free energy at 298.15 K (Hartree): -345.296818
Heat capacity at 298.15 K (cal/mol K): 24.74
Atomization energy at 0 K (kcal/mol): -1426.273991226
Atomization energy at 298.15 K (kcal/mol): -1434.7968184641
Atomization enthalpy at 298.15 K (kcal/mol): -1442.501373966
Atomization free energy at 298.15 K (kcal/mol): -1331.890990045