Molecule SMILES: OC1C2C(=N)OC12C#C
Rotational constants A, B, C (GHz): 2.66593, 1.45872, 1.11511
Dipole moment mu (Debye): 2.2333
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1071.1604
Zero-point vibrational energy (Hartree): 0.098865
Internal energy at 0 K (Hartree): -436.609826
Internal energy at 298.15 K (Hartree): -436.601856
Enthalpy at 298.15 K (Hartree): -436.600911
Free energy at 298.15 K (Hartree): -436.64225
Heat capacity at 298.15 K (cal/mol K): 30.454
Atomization energy at 0 K (kcal/mol): -1452.56410829
Atomization energy at 298.15 K (kcal/mol): -1460.00636503
Atomization enthalpy at 298.15 K (kcal/mol): -1467.709665514
Atomization free energy at 298.15 K (kcal/mol): -1356.5188357681