Molecule SMILES: COC1C(NC1=N)C#C
Rotational constants A, B, C (GHz): 2.5719, 1.22009, 0.89146
Dipole moment mu (Debye): 1.7649
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1296.1248
Zero-point vibrational energy (Hartree): 0.134041
Internal energy at 0 K (Hartree): -417.945218
Internal energy at 298.15 K (Hartree): -417.935893
Enthalpy at 298.15 K (Hartree): -417.934948
Free energy at 298.15 K (Hartree): -417.979566
Heat capacity at 298.15 K (cal/mol K): 33.801
Atomization energy at 0 K (kcal/mol): -1650.4120484091
Atomization energy at 298.15 K (kcal/mol): -1659.669688686
Atomization enthalpy at 298.15 K (kcal/mol): -1669.151977185
Atomization free energy at 298.15 K (kcal/mol): -1535.465577298