Molecule SMILES: OCC1=NCC(N1)C#C
Rotational constants A, B, C (GHz): 3.60458, 0.98322, 0.91384
Dipole moment mu (Debye): 3.3744
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1310.3687
Zero-point vibrational energy (Hartree): 0.135982
Internal energy at 0 K (Hartree): -417.979913
Internal energy at 298.15 K (Hartree): -417.971062
Enthalpy at 298.15 K (Hartree): -417.970118
Free energy at 298.15 K (Hartree): -418.01394
Heat capacity at 298.15 K (cal/mol K): 32.474
Atomization energy at 0 K (kcal/mol): -1672.1834731641
Atomization energy at 298.15 K (kcal/mol): -1681.7385527071
Atomization enthalpy at 298.15 K (kcal/mol): -1691.221468715
Atomization free energy at 298.15 K (kcal/mol): -1557.035571664