Molecule SMILES: CC(C#C)C1OCCO1
Rotational constants A, B, C (GHz): 3.08455, 1.17832, 0.90184
Dipole moment mu (Debye): 1.6086
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1300.0921
Zero-point vibrational energy (Hartree): 0.157818
Internal energy at 0 K (Hartree): -422.994232
Internal energy at 298.15 K (Hartree): -422.984875
Enthalpy at 298.15 K (Hartree): -422.983931
Free energy at 298.15 K (Hartree): -423.029497
Heat capacity at 298.15 K (cal/mol K): 33.781
Atomization energy at 0 K (kcal/mol): -1841.7012644601
Atomization energy at 298.15 K (kcal/mol): -1852.7165574461
Atomization enthalpy at 298.15 K (kcal/mol): -1863.385465464
Atomization free energy at 298.15 K (kcal/mol): -1714.3194474961