Molecule SMILES: c1c(nc(o1)N)C2CC2
Rotational constants A, B, C (GHz): 5.14624, 0.97461, 0.86806
Dipole moment mu (Debye): 1.4746
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1327.7976
Zero-point vibrational energy (Hartree): 0.137716
Internal energy at 0 K (Hartree): -418.030981
Internal energy at 298.15 K (Hartree): -418.022973
Enthalpy at 298.15 K (Hartree): -418.022029
Free energy at 298.15 K (Hartree): -418.063981
Heat capacity at 298.15 K (cal/mol K): 30.528
Atomization energy at 0 K (kcal/mol): -1704.229102776
Atomization energy at 298.15 K (kcal/mol): -1714.313172406
Atomization enthalpy at 298.15 K (kcal/mol): -1723.796088414
Atomization free energy at 298.15 K (kcal/mol): -1588.436749533