Molecule SMILES: Cc1c(oc(n1)NC)N
Rotational constants A, B, C (GHz): 3.26633, 1.16244, 0.87536
Dipole moment mu (Debye): 2.7066
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1332.6916
Zero-point vibrational energy (Hartree): 0.147886
Internal energy at 0 K (Hartree): -435.30403
Internal energy at 298.15 K (Hartree): -435.294464
Enthalpy at 298.15 K (Hartree): -435.293519
Free energy at 298.15 K (Hartree): -435.338421
Heat capacity at 298.15 K (cal/mol K): 34.341
Atomization energy at 0 K (kcal/mol): -1726.623016459
Atomization energy at 298.15 K (kcal/mol): -1736.617352302
Atomization enthalpy at 298.15 K (kcal/mol): -1746.692636806
Atomization free energy at 298.15 K (kcal/mol): -1604.70994043