Molecule SMILES: Cn1ncc(n1)C2CC2
Rotational constants A, B, C (GHz): 5.38643, 0.95981, 0.87563
Dipole moment mu (Debye): 0.3526
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1356.5165
Zero-point vibrational energy (Hartree): 0.149359
Internal energy at 0 K (Hartree): -398.127121
Internal energy at 298.15 K (Hartree): -398.118695
Enthalpy at 298.15 K (Hartree): -398.117751
Free energy at 298.15 K (Hartree): -398.161847
Heat capacity at 298.15 K (cal/mol K): 30.138
Atomization energy at 0 K (kcal/mol): -1752.286879541
Atomization energy at 298.15 K (kcal/mol): -1762.997203153
Atomization enthalpy at 298.15 K (kcal/mol): -1773.073115166
Atomization free energy at 298.15 K (kcal/mol): -1630.840042699