Molecule SMILES: OCC1OC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.33748, 1.47768, 1.09549
Dipole moment mu (Debye): 2.3992
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1128.226
Zero-point vibrational energy (Hartree): 0.134463
Internal energy at 0 K (Hartree): -421.734345
Internal energy at 298.15 K (Hartree): -421.72583
Enthalpy at 298.15 K (Hartree): -421.724886
Free energy at 298.15 K (Hartree): -421.767709
Heat capacity at 298.15 K (cal/mol K): 32.176
Atomization energy at 0 K (kcal/mol): -1678.9624528911
Atomization energy at 298.15 K (kcal/mol): -1688.729002967
Atomization enthalpy at 298.15 K (kcal/mol): -1698.2119189751
Atomization free energy at 298.15 K (kcal/mol): -1563.75870309