Molecule SMILES: CC1OC(C#C)C2OC12
Rotational constants A, B, C (GHz): 3.14654, 1.32909, 1.12198
Dipole moment mu (Debye): 2.2132
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1121.4413
Zero-point vibrational energy (Hartree): 0.134269
Internal energy at 0 K (Hartree): -421.771709
Internal energy at 298.15 K (Hartree): -421.763451
Enthalpy at 298.15 K (Hartree): -421.762507
Free energy at 298.15 K (Hartree): -421.804628
Heat capacity at 298.15 K (cal/mol K): 31.322
Atomization energy at 0 K (kcal/mol): -1702.4086991671
Atomization energy at 298.15 K (kcal/mol): -1712.3365190561
Atomization enthalpy at 298.15 K (kcal/mol): -1721.819435064
Atomization free energy at 298.15 K (kcal/mol): -1586.9257078611