Molecule SMILES: N#CC1OC=NCC=C1
Rotational constants A, B, C (GHz): 2.50319, 1.53336, 1.28576
Dipole moment mu (Debye): 3.7033
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1021.6481
Zero-point vibrational energy (Hartree): 0.113529
Internal energy at 0 K (Hartree): -416.806544
Internal energy at 298.15 K (Hartree): -416.798691
Enthalpy at 298.15 K (Hartree): -416.797747
Free energy at 298.15 K (Hartree): -416.839898
Heat capacity at 298.15 K (cal/mol K): 28.366
Atomization energy at 0 K (kcal/mol): -1563.735485257
Atomization energy at 298.15 K (kcal/mol): -1572.139713294
Atomization enthalpy at 298.15 K (kcal/mol): -1580.436637292
Atomization free energy at 298.15 K (kcal/mol): -1461.536231972