Molecule SMILES: C#Cc1cncnc1O
Rotational constants A, B, C (GHz): 3.08545, 1.55326, 1.03315
Dipole moment mu (Debye): 1.2709
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1054.8165
Zero-point vibrational energy (Hartree): 0.090824
Internal energy at 0 K (Hartree): -415.642528
Internal energy at 298.15 K (Hartree): -415.635346
Enthalpy at 298.15 K (Hartree): -415.634402
Free energy at 298.15 K (Hartree): -415.674199
Heat capacity at 298.15 K (cal/mol K): 27.255
Atomization energy at 0 K (kcal/mol): -1461.156589027
Atomization energy at 298.15 K (kcal/mol): -1468.204770115
Atomization enthalpy at 298.15 K (kcal/mol): -1475.315702103
Atomization free energy at 298.15 K (kcal/mol): -1371.272199867