Molecule SMILES: Cc1c([nH]nc1OC)N
Rotational constants A, B, C (GHz): 3.15531, 1.25674, 0.91084
Dipole moment mu (Debye): 2.4221
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1269.2822
Zero-point vibrational energy (Hartree): 0.147759
Internal energy at 0 K (Hartree): -435.283015
Internal energy at 298.15 K (Hartree): -435.273195
Enthalpy at 298.15 K (Hartree): -435.272251
Free energy at 298.15 K (Hartree): -435.317724
Heat capacity at 298.15 K (cal/mol K): 34.703
Atomization energy at 0 K (kcal/mol): -1713.435914824
Atomization energy at 298.15 K (kcal/mol): -1723.270863381
Atomization enthalpy at 298.15 K (kcal/mol): -1733.346775394
Atomization free energy at 298.15 K (kcal/mol): -1591.7223866571