Molecule SMILES: CC#CC1(O)CCOC1
Rotational constants A, B, C (GHz): 3.54424, 0.87918, 0.85454
Dipole moment mu (Debye): 2.9942
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1464.1636
Zero-point vibrational energy (Hartree): 0.157746
Internal energy at 0 K (Hartree): -423.00249
Internal energy at 298.15 K (Hartree): -422.992636
Enthalpy at 298.15 K (Hartree): -422.991691
Free energy at 298.15 K (Hartree): -423.039312
Heat capacity at 298.15 K (cal/mol K): 34.745
Atomization energy at 0 K (kcal/mol): -1846.8832337821
Atomization energy at 298.15 K (kcal/mol): -1857.586654795
Atomization enthalpy at 298.15 K (kcal/mol): -1868.2549353041
Atomization free energy at 298.15 K (kcal/mol): -1720.478448331