Molecule SMILES: CCc1cnc(cn1)N
Rotational constants A, B, C (GHz): 4.6624, 1.00057, 0.87755
Dipole moment mu (Debye): 1.6137
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1348.8716
Zero-point vibrational energy (Hartree): 0.149586
Internal energy at 0 K (Hartree): -398.195159
Internal energy at 298.15 K (Hartree): -398.186701
Enthalpy at 298.15 K (Hartree): -398.185757
Free energy at 298.15 K (Hartree): -398.22865
Heat capacity at 298.15 K (cal/mol K): 31.913
Atomization energy at 0 K (kcal/mol): -1794.981336883
Atomization energy at 298.15 K (kcal/mol): -1805.6715802071
Atomization enthalpy at 298.15 K (kcal/mol): -1815.74749222
Atomization free energy at 298.15 K (kcal/mol): -1672.7595264261