Molecule SMILES: OCC1OC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.0847, 1.45417, 0.95405
Dipole moment mu (Debye): 2.5987
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1192.1545
Zero-point vibrational energy (Hartree): 0.110746
Internal energy at 0 K (Hartree): -457.744128
Internal energy at 298.15 K (Hartree): -457.735434
Enthalpy at 298.15 K (Hartree): -457.73449
Free energy at 298.15 K (Hartree): -457.778069
Heat capacity at 298.15 K (cal/mol K): 31.317
Atomization energy at 0 K (kcal/mol): -1548.7681405891
Atomization energy at 298.15 K (kcal/mol): -1556.644633557
Atomization enthalpy at 298.15 K (kcal/mol): -1564.941557555
Atomization free energy at 298.15 K (kcal/mol): -1447.041401581