Molecule SMILES: CCOc1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 2.72755, 1.32765, 1.01448
Dipole moment mu (Debye): 4.9949
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1187.4715
Zero-point vibrational energy (Hartree): 0.136529
Internal energy at 0 K (Hartree): -451.307159
Internal energy at 298.15 K (Hartree): -451.298208
Enthalpy at 298.15 K (Hartree): -451.297263
Free energy at 298.15 K (Hartree): -451.341553
Heat capacity at 298.15 K (cal/mol K): 32.309
Atomization energy at 0 K (kcal/mol): -1579.9823207761
Atomization energy at 298.15 K (kcal/mol): -1589.473394401
Atomization enthalpy at 298.15 K (kcal/mol): -1598.9556829
Atomization free energy at 298.15 K (kcal/mol): -1464.4485012411