Molecule SMILES: CC#CC1CCOC1
Rotational constants A, B, C (GHz): 6.26686, 0.94831, 0.86911
Dipole moment mu (Debye): 1.6291
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1346.3923
Zero-point vibrational energy (Hartree): 0.153939
Internal energy at 0 K (Hartree): -347.78715
Internal energy at 298.15 K (Hartree): -347.778331
Enthalpy at 298.15 K (Hartree): -347.777387
Free energy at 298.15 K (Hartree): -347.823644
Heat capacity at 298.15 K (cal/mol K): 29.91
Atomization energy at 0 K (kcal/mol): -1752.279349433
Atomization energy at 298.15 K (kcal/mol): -1762.743689517
Atomization enthalpy at 298.15 K (kcal/mol): -1772.820229039
Atomization free energy at 298.15 K (kcal/mol): -1635.0518831071