Molecule SMILES: OCC1C2OCC12C#C
Rotational constants A, B, C (GHz): 2.8751, 1.16768, 0.95232
Dipole moment mu (Debye): 1.2643
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1240.9618
Zero-point vibrational energy (Hartree): 0.134189
Internal energy at 0 K (Hartree): -421.736237
Internal energy at 298.15 K (Hartree): -421.727444
Enthalpy at 298.15 K (Hartree): -421.7265
Free energy at 298.15 K (Hartree): -421.770129
Heat capacity at 298.15 K (cal/mol K): 32.741
Atomization energy at 0 K (kcal/mol): -1680.1496999191
Atomization energy at 298.15 K (kcal/mol): -1689.741802493
Atomization enthalpy at 298.15 K (kcal/mol): -1699.224718501
Atomization free energy at 298.15 K (kcal/mol): -1565.2772748701