Molecule SMILES: C#Cc1nc(no1)N
Rotational constants A, B, C (GHz): 7.44166, 1.38185, 1.16648
Dipole moment mu (Debye): 1.8092
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 933.8303
Zero-point vibrational energy (Hartree): 0.072523
Internal energy at 0 K (Hartree): -393.548849
Internal energy at 298.15 K (Hartree): -393.542122
Enthalpy at 298.15 K (Hartree): -393.541177
Free energy at 298.15 K (Hartree): -393.579608
Heat capacity at 298.15 K (cal/mol K): 24.916
Atomization energy at 0 K (kcal/mol): -1157.61605302
Atomization energy at 298.15 K (kcal/mol): -1163.171390197
Atomization enthalpy at 298.15 K (kcal/mol): -1169.096330175
Atomization free energy at 298.15 K (kcal/mol): -1082.663868024