Molecule SMILES: c1c(coc1N=CN)N
Rotational constants A, B, C (GHz): 7.04086, 0.8055, 0.72376
Dipole moment mu (Debye): 2.4593
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.1695
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1502.9024
Zero-point vibrational energy (Hartree): 0.125251
Internal energy at 0 K (Hartree): -434.097217
Internal energy at 298.15 K (Hartree): -434.088526
Enthalpy at 298.15 K (Hartree): -434.087582
Free energy at 298.15 K (Hartree): -434.130545
Heat capacity at 298.15 K (cal/mol K): 32.478
Atomization energy at 0 K (kcal/mol): -1597.188617556
Atomization energy at 298.15 K (kcal/mol): -1605.954918286
Atomization enthalpy at 298.15 K (kcal/mol): -1614.844838289
Atomization free energy at 298.15 K (kcal/mol): -1487.979461232