Molecule SMILES: CC1OC(OC1=N)C#C
Rotational constants A, B, C (GHz): 2.90102, 1.31915, 1.07453
Dipole moment mu (Debye): 1.5964
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1143.0759
Zero-point vibrational energy (Hartree): 0.122927
Internal energy at 0 K (Hartree): -437.863286
Internal energy at 298.15 K (Hartree): -437.854765
Enthalpy at 298.15 K (Hartree): -437.853821
Free energy at 298.15 K (Hartree): -437.896797
Heat capacity at 298.15 K (cal/mol K): 31.398
Atomization energy at 0 K (kcal/mol): -1611.2699195161
Atomization energy at 298.15 K (kcal/mol): -1620.143524285
Atomization enthalpy at 298.15 K (kcal/mol): -1629.033444288
Atomization free energy at 298.15 K (kcal/mol): -1502.535787505