Molecule SMILES: OC1C2C3C1OC23C#C
Rotational constants A, B, C (GHz): 4.85127, 1.17945, 1.07869
Dipole moment mu (Debye): 1.0878
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1093.0795
Zero-point vibrational energy (Hartree): 0.110909
Internal energy at 0 K (Hartree): -420.508884
Internal energy at 298.15 K (Hartree): -420.501361
Enthalpy at 298.15 K (Hartree): -420.500417
Free energy at 298.15 K (Hartree): -420.540614
Heat capacity at 298.15 K (cal/mol K): 29.641
Atomization energy at 0 K (kcal/mol): -1537.8262661561
Atomization energy at 298.15 K (kcal/mol): -1546.438199672
Atomization enthalpy at 298.15 K (kcal/mol): -1554.7351236701
Atomization free energy at 298.15 K (kcal/mol): -1434.9681284211