Molecule SMILES: CC1(OC(=N)C1N)C#C
Rotational constants A, B, C (GHz): 2.50123, 1.31599, 1.15468
Dipole moment mu (Debye): 1.5712
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1144.2112
Zero-point vibrational energy (Hartree): 0.133885
Internal energy at 0 K (Hartree): -417.967398
Internal energy at 298.15 K (Hartree): -417.957899
Enthalpy at 298.15 K (Hartree): -417.956955
Free energy at 298.15 K (Hartree): -418.00157
Heat capacity at 298.15 K (cal/mol K): 34.985
Atomization energy at 0 K (kcal/mol): -1664.330198029
Atomization energy at 298.15 K (kcal/mol): -1673.47865174
Atomization enthalpy at 298.15 K (kcal/mol): -1682.961567748
Atomization free energy at 298.15 K (kcal/mol): -1549.2732853341