Molecule SMILES: OCC#CC1OC1CO
Rotational constants A, B, C (GHz): 3.82196, 0.62933, 0.57434
Dipole moment mu (Debye): 0.4085
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1882.9728
Zero-point vibrational energy (Hartree): 0.133432
Internal energy at 0 K (Hartree): -458.891251
Internal energy at 298.15 K (Hartree): -458.881226
Enthalpy at 298.15 K (Hartree): -458.880282
Free energy at 298.15 K (Hartree): -458.928423
Heat capacity at 298.15 K (cal/mol K): 34.313
Atomization energy at 0 K (kcal/mol): -1640.7465272821
Atomization energy at 298.15 K (kcal/mol): -1649.5649112591
Atomization enthalpy at 298.15 K (kcal/mol): -1659.0478272671
Atomization free energy at 298.15 K (kcal/mol): -1527.676308081