Molecule SMILES: NC1=NCCOC1C#C
Rotational constants A, B, C (GHz): 2.64729, 1.50759, 1.04149
Dipole moment mu (Debye): 1.2258
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1135.2195
Zero-point vibrational energy (Hartree): 0.136454
Internal energy at 0 K (Hartree): -417.975851
Internal energy at 298.15 K (Hartree): -417.967498
Enthalpy at 298.15 K (Hartree): -417.966554
Free energy at 298.15 K (Hartree): -418.008684
Heat capacity at 298.15 K (cal/mol K): 32.242
Atomization energy at 0 K (kcal/mol): -1669.634531606
Atomization energy at 298.15 K (kcal/mol): -1679.502110631
Atomization enthalpy at 298.15 K (kcal/mol): -1688.985026639
Atomization free energy at 298.15 K (kcal/mol): -1553.73738436