Molecule SMILES: C#CC1OCC=CCO1
Rotational constants A, B, C (GHz): 3.33113, 1.27742, 0.96119
Dipole moment mu (Debye): 2.3103
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1195.6389
Zero-point vibrational energy (Hartree): 0.13501
Internal energy at 0 K (Hartree): -421.772296
Internal energy at 298.15 K (Hartree): -421.764006
Enthalpy at 298.15 K (Hartree): -421.763062
Free energy at 298.15 K (Hartree): -421.805396
Heat capacity at 298.15 K (cal/mol K): 31.192
Atomization energy at 0 K (kcal/mol): -1702.7770469501
Atomization energy at 298.15 K (kcal/mol): -1712.684786551
Atomization enthalpy at 298.15 K (kcal/mol): -1722.167702559
Atomization free energy at 298.15 K (kcal/mol): -1587.407634773