Molecule SMILES: OCC1(CC2OC12)C#C
Rotational constants A, B, C (GHz): 2.42589, 1.4887, 1.146
Dipole moment mu (Debye): 2.5321
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1096.6759
Zero-point vibrational energy (Hartree): 0.133853
Internal energy at 0 K (Hartree): -421.741184
Internal energy at 298.15 K (Hartree): -421.732583
Enthalpy at 298.15 K (Hartree): -421.731638
Free energy at 298.15 K (Hartree): -421.774352
Heat capacity at 298.15 K (cal/mol K): 32.698
Atomization energy at 0 K (kcal/mol): -1683.253986942
Atomization energy at 298.15 K (kcal/mol): -1692.966571244
Atomization enthalpy at 298.15 K (kcal/mol): -1702.448859743
Atomization free energy at 298.15 K (kcal/mol): -1567.9272453771