Molecule SMILES: Cc1c(coc1N)N
Rotational constants A, B, C (GHz): 3.28231, 1.98808, 1.25728
Dipole moment mu (Debye): 1.6174
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.1824
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 939.2789
Zero-point vibrational energy (Hartree): 0.130847
Internal energy at 0 K (Hartree): -379.94572
Internal energy at 298.15 K (Hartree): -379.937202
Enthalpy at 298.15 K (Hartree): -379.936258
Free energy at 298.15 K (Hartree): -379.978614
Heat capacity at 298.15 K (cal/mol K): 30.963
Atomization energy at 0 K (kcal/mol): -1554.575108875
Atomization energy at 298.15 K (kcal/mol): -1563.449968662
Atomization enthalpy at 298.15 K (kcal/mol): -1572.340516174
Atomization free energy at 298.15 K (kcal/mol): -1447.843358083