Molecule SMILES: CNc1cnn2c1CC2
Rotational constants A, B, C (GHz): 3.91672, 1.20684, 0.94111
Dipole moment mu (Debye): 3.1202
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.1829
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1247.2308
Zero-point vibrational energy (Hartree): 0.15022
Internal energy at 0 K (Hartree): -398.097913
Internal energy at 298.15 K (Hartree): -398.089719
Enthalpy at 298.15 K (Hartree): -398.088775
Free energy at 298.15 K (Hartree): -398.131407
Heat capacity at 298.15 K (cal/mol K): 30.12
Atomization energy at 0 K (kcal/mol): -1733.958596669
Atomization energy at 298.15 K (kcal/mol): -1744.8145023691
Atomization enthalpy at 298.15 K (kcal/mol): -1754.890414382
Atomization free energy at 298.15 K (kcal/mol): -1611.7386687391