Molecule SMILES: CC(C)Nc1cnn[nH]1
Rotational constants A, B, C (GHz): 4.32712, 0.90594, 0.82857
Dipole moment mu (Debye): 5.8615
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1427.4604
Zero-point vibrational energy (Hartree): 0.15996
Internal energy at 0 K (Hartree): -415.385864
Internal energy at 298.15 K (Hartree): -415.376778
Enthalpy at 298.15 K (Hartree): -415.375834
Free energy at 298.15 K (Hartree): -415.420085
Heat capacity at 298.15 K (cal/mol K): 33.633
Atomization energy at 0 K (kcal/mol): -1765.7036494701
Atomization energy at 298.15 K (kcal/mol): -1776.8877423771
Atomization enthalpy at 298.15 K (kcal/mol): -1787.556650395
Atomization free energy at 298.15 K (kcal/mol): -1636.946332778