Molecule SMILES: C#CCN=C1COCO1
Rotational constants A, B, C (GHz): 4.07228, 0.93869, 0.8637
Dipole moment mu (Debye): 1.7074
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1340.5478
Zero-point vibrational energy (Hartree): 0.123474
Internal energy at 0 K (Hartree): -437.848201
Internal energy at 298.15 K (Hartree): -437.839595
Enthalpy at 298.15 K (Hartree): -437.838651
Free energy at 298.15 K (Hartree): -437.883036
Heat capacity at 298.15 K (cal/mol K): 30.455
Atomization energy at 0 K (kcal/mol): -1601.8039462511
Atomization energy at 298.15 K (kcal/mol): -1610.624212755
Atomization enthalpy at 298.15 K (kcal/mol): -1619.514132758
Atomization free energy at 298.15 K (kcal/mol): -1493.900636156