Molecule SMILES: OC1C2OC2(C#C)C1O
Rotational constants A, B, C (GHz): 3.39361, 1.26947, 1.0862
Dipole moment mu (Debye): 1.9904
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1095.7137
Zero-point vibrational energy (Hartree): 0.109696
Internal energy at 0 K (Hartree): -457.676358
Internal energy at 298.15 K (Hartree): -457.667678
Enthalpy at 298.15 K (Hartree): -457.666734
Free energy at 298.15 K (Hartree): -457.711027
Heat capacity at 298.15 K (cal/mol K): 32.06
Atomization energy at 0 K (kcal/mol): -1506.2418556591
Atomization energy at 298.15 K (kcal/mol): -1514.127133753
Atomization enthalpy at 298.15 K (kcal/mol): -1522.424057751
Atomization free energy at 298.15 K (kcal/mol): -1404.971943203