Molecule SMILES: N#CC1OC2=NCCC12
Rotational constants A, B, C (GHz): 3.18588, 1.41835, 1.21084
Dipole moment mu (Debye): 4.4295
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1025.0828
Zero-point vibrational energy (Hartree): 0.11439
Internal energy at 0 K (Hartree): -416.788523
Internal energy at 298.15 K (Hartree): -416.781396
Enthalpy at 298.15 K (Hartree): -416.780452
Free energy at 298.15 K (Hartree): -416.820415
Heat capacity at 298.15 K (cal/mol K): 26.926
Atomization energy at 0 K (kcal/mol): -1552.427145568
Atomization energy at 298.15 K (kcal/mol): -1561.286945139
Atomization enthalpy at 298.15 K (kcal/mol): -1569.583869137
Atomization free energy at 298.15 K (kcal/mol): -1449.310474125