Molecule SMILES: c1cnnc(n1)C2CC2
Rotational constants A, B, C (GHz): 4.471, 1.21054, 1.02927
Dipole moment mu (Debye): 1.7766
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0674
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 1145.9895
Zero-point vibrational energy (Hartree): 0.126407
Internal energy at 0 K (Hartree): -396.929923
Internal energy at 298.15 K (Hartree): -396.922743
Enthalpy at 298.15 K (Hartree): -396.921799
Free energy at 298.15 K (Hartree): -396.962095
Heat capacity at 298.15 K (cal/mol K): 27.114
Atomization energy at 0 K (kcal/mol): -1628.885979673
Atomization energy at 298.15 K (kcal/mol): -1638.6010740111
Atomization enthalpy at 298.15 K (kcal/mol): -1647.490994014
Atomization free energy at 298.15 K (kcal/mol): -1519.207446617