Molecule SMILES: CCn1nc(c(n1)C)C
Rotational constants A, B, C (GHz): 3.0469, 1.13707, 0.90338
Dipole moment mu (Debye): 0.2273
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1376.8127
Zero-point vibrational energy (Hartree): 0.170659
Internal energy at 0 K (Hartree): -399.362297
Internal energy at 298.15 K (Hartree): -399.352367
Enthalpy at 298.15 K (Hartree): -399.351423
Free energy at 298.15 K (Hartree): -399.398309
Heat capacity at 298.15 K (cal/mol K): 34.595
Atomization energy at 0 K (kcal/mol): -1899.519316211
Atomization energy at 298.15 K (kcal/mol): -1911.0629717751
Atomization enthalpy at 298.15 K (kcal/mol): -1922.324875798
Atomization free energy at 298.15 K (kcal/mol): -1765.508494171