Molecule SMILES: C1COc2c([nH]nn2)N1
Rotational constants A, B, C (GHz): 3.57874, 1.66363, 1.1762
Dipole moment mu (Debye): 6.1639
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 975.7614
Zero-point vibrational energy (Hartree): 0.11706
Internal energy at 0 K (Hartree): -450.108872
Internal energy at 298.15 K (Hartree): -450.102299
Enthalpy at 298.15 K (Hartree): -450.101355
Free energy at 298.15 K (Hartree): -450.139799
Heat capacity at 298.15 K (cal/mol K): 25.934
Atomization energy at 0 K (kcal/mol): -1455.8980636071
Atomization energy at 298.15 K (kcal/mol): -1465.104248146
Atomization enthalpy at 298.15 K (kcal/mol): -1473.401172144
Atomization free energy at 298.15 K (kcal/mol): -1351.559632141