Molecule SMILES: CCc1nc(c(o1)N)C
Rotational constants A, B, C (GHz): 3.10752, 1.11776, 0.87865
Dipole moment mu (Debye): 2.2599
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1375.0783
Zero-point vibrational energy (Hartree): 0.158913
Internal energy at 0 K (Hartree): -419.258807
Internal energy at 298.15 K (Hartree): -419.249095
Enthalpy at 298.15 K (Hartree): -419.248151
Free energy at 298.15 K (Hartree): -419.293943
Heat capacity at 298.15 K (cal/mol K): 34.681
Atomization energy at 0 K (kcal/mol): -1846.849348296
Atomization energy at 298.15 K (kcal/mol): -1857.6412480781
Atomization enthalpy at 298.15 K (kcal/mol): -1868.310156096
Atomization free energy at 298.15 K (kcal/mol): -1719.0263925051