Molecule SMILES: CC(C)c1ncccn1
Rotational constants A, B, C (GHz): 3.47249, 1.15665, 1.06934
Dipole moment mu (Debye): 1.637
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1226.4433
Zero-point vibrational energy (Hartree): 0.160864
Internal energy at 0 K (Hartree): -382.138304
Internal energy at 298.15 K (Hartree): -382.129816
Enthalpy at 298.15 K (Hartree): -382.128872
Free energy at 298.15 K (Hartree): -382.172091
Heat capacity at 298.15 K (cal/mol K): 31.595
Atomization energy at 0 K (kcal/mol): -1907.908484032
Atomization energy at 298.15 K (kcal/mol): -1919.4690823391
Atomization enthalpy at 298.15 K (kcal/mol): -1930.137990357
Atomization free energy at 298.15 K (kcal/mol): -1779.4950422721