Molecule SMILES: c1nc(c2n1CCO2)N
Rotational constants A, B, C (GHz): 3.29522, 1.61002, 1.1042
Dipole moment mu (Debye): 4.0756
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.1701
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1048.5504
Zero-point vibrational energy (Hartree): 0.127815
Internal energy at 0 K (Hartree): -434.084355
Internal energy at 298.15 K (Hartree): -434.076813
Enthalpy at 298.15 K (Hartree): -434.075869
Free energy at 298.15 K (Hartree): -434.116522
Heat capacity at 298.15 K (cal/mol K): 28.22
Atomization energy at 0 K (kcal/mol): -1589.1175967981
Atomization energy at 298.15 K (kcal/mol): -1598.604905369
Atomization enthalpy at 298.15 K (kcal/mol): -1607.494825372
Atomization free energy at 298.15 K (kcal/mol): -1479.179902525