Molecule SMILES: COC1OCCC1C#C
Rotational constants A, B, C (GHz): 2.17871, 1.52723, 1.02029
Dipole moment mu (Debye): 0.5184
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1206.9878
Zero-point vibrational energy (Hartree): 0.158279
Internal energy at 0 K (Hartree): -422.993598
Internal energy at 298.15 K (Hartree): -422.984297
Enthalpy at 298.15 K (Hartree): -422.983353
Free energy at 298.15 K (Hartree): -423.028085
Heat capacity at 298.15 K (cal/mol K): 33.653
Atomization energy at 0 K (kcal/mol): -1841.3034237541
Atomization energy at 298.15 K (kcal/mol): -1852.353857244
Atomization enthalpy at 298.15 K (kcal/mol): -1863.022765262
Atomization free energy at 298.15 K (kcal/mol): -1713.433404788