Molecule SMILES: CCc1nnc(o1)CC
Rotational constants A, B, C (GHz): 3.41943, 0.99715, 0.85061
Dipole moment mu (Debye): 3.6437
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1438.0794
Zero-point vibrational energy (Hartree): 0.159095
Internal energy at 0 K (Hartree): -419.245944
Internal energy at 298.15 K (Hartree): -419.236658
Enthalpy at 298.15 K (Hartree): -419.235714
Free energy at 298.15 K (Hartree): -419.281263
Heat capacity at 298.15 K (cal/mol K): 32.799
Atomization energy at 0 K (kcal/mol): -1838.777700029
Atomization energy at 298.15 K (kcal/mol): -1849.836918645
Atomization enthalpy at 298.15 K (kcal/mol): -1860.505826663
Atomization free energy at 298.15 K (kcal/mol): -1711.0695783851