Molecule SMILES: OCC1OC2CC12C#C
Rotational constants A, B, C (GHz): 2.91498, 1.18075, 0.97261
Dipole moment mu (Debye): 2.0761
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1225.3732
Zero-point vibrational energy (Hartree): 0.1342
Internal energy at 0 K (Hartree): -421.741157
Internal energy at 298.15 K (Hartree): -421.732562
Enthalpy at 298.15 K (Hartree): -421.731618
Free energy at 298.15 K (Hartree): -421.774492
Heat capacity at 298.15 K (cal/mol K): 32.658
Atomization energy at 0 K (kcal/mol): -1683.237044199
Atomization energy at 298.15 K (kcal/mol): -1692.953393555
Atomization enthalpy at 298.15 K (kcal/mol): -1702.436309563
Atomization free energy at 298.15 K (kcal/mol): -1568.015096637