Molecule SMILES: CCOc1nc(no1)N
Rotational constants A, B, C (GHz): 6.71598, 0.84449, 0.75776
Dipole moment mu (Debye): 1.5468
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1473.3695
Zero-point vibrational energy (Hartree): 0.124551
Internal energy at 0 K (Hartree): -471.212514
Internal energy at 298.15 K (Hartree): -471.203881
Enthalpy at 298.15 K (Hartree): -471.202936
Free energy at 298.15 K (Hartree): -471.246421
Heat capacity at 298.15 K (cal/mol K): 31.019
Atomization energy at 0 K (kcal/mol): -1532.862669966
Atomization energy at 298.15 K (kcal/mol): -1541.664738709
Atomization enthalpy at 298.15 K (kcal/mol): -1550.554031203
Atomization free energy at 298.15 K (kcal/mol): -1423.760817681