Molecule SMILES: C#CCOC1CC2OC12
Rotational constants A, B, C (GHz): 5.13988, 0.80361, 0.76232
Dipole moment mu (Debye): 2.823
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1480.9788
Zero-point vibrational energy (Hartree): 0.133307
Internal energy at 0 K (Hartree): -421.726648
Internal energy at 298.15 K (Hartree): -421.718053
Enthalpy at 298.15 K (Hartree): -421.717109
Free energy at 298.15 K (Hartree): -421.760857
Heat capacity at 298.15 K (cal/mol K): 31.459
Atomization energy at 0 K (kcal/mol): -1674.1325161181
Atomization energy at 298.15 K (kcal/mol): -1683.848865474
Atomization enthalpy at 298.15 K (kcal/mol): -1693.331781482
Atomization free energy at 298.15 K (kcal/mol): -1559.459011422