Molecule SMILES: Cc1coc2n1nnn2
Rotational constants A, B, C (GHz): 3.38351, 1.81302, 1.1892
Dipole moment mu (Debye): 6.5281
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 946.6408
Zero-point vibrational energy (Hartree): 0.091013
Internal energy at 0 K (Hartree): -448.904002
Internal energy at 298.15 K (Hartree): -448.897386
Enthalpy at 298.15 K (Hartree): -448.896442
Free energy at 298.15 K (Hartree): -448.935128
Heat capacity at 298.15 K (cal/mol K): 24.636
Atomization energy at 0 K (kcal/mol): -1327.682914691
Atomization energy at 298.15 K (kcal/mol): -1335.085010855
Atomization enthalpy at 298.15 K (kcal/mol): -1342.195942843
Atomization free energy at 298.15 K (kcal/mol): -1236.840319288