Molecule SMILES: OC1CC2(CC#C)OC12
Rotational constants A, B, C (GHz): 4.27883, 0.95776, 0.91278
Dipole moment mu (Debye): 1.9801
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1297.8398
Zero-point vibrational energy (Hartree): 0.133768
Internal energy at 0 K (Hartree): -421.749884
Internal energy at 298.15 K (Hartree): -421.741286
Enthalpy at 298.15 K (Hartree): -421.740342
Free energy at 298.15 K (Hartree): -421.783494
Heat capacity at 298.15 K (cal/mol K): 32.564
Atomization energy at 0 K (kcal/mol): -1688.7133152421
Atomization energy at 298.15 K (kcal/mol): -1698.4277820711
Atomization enthalpy at 298.15 K (kcal/mol): -1707.910698079
Atomization free energy at 298.15 K (kcal/mol): -1573.6639326551