Molecule SMILES: CC(=Nc1ccno1)N
Rotational constants A, B, C (GHz): 4.70377, 1.05344, 0.86541
Dipole moment mu (Debye): 4.4681
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1279.6132
Zero-point vibrational energy (Hartree): 0.124419
Internal energy at 0 K (Hartree): -434.080915
Internal energy at 298.15 K (Hartree): -434.072328
Enthalpy at 298.15 K (Hartree): -434.071384
Free energy at 298.15 K (Hartree): -434.11545
Heat capacity at 298.15 K (cal/mol K): 31.124
Atomization energy at 0 K (kcal/mol): -1586.958965838
Atomization energy at 298.15 K (kcal/mol): -1595.7905275041
Atomization enthalpy at 298.15 K (kcal/mol): -1604.680447507
Atomization free energy at 298.15 K (kcal/mol): -1478.507212877