Molecule SMILES: Cc1c(oc(n1)N)NC
Rotational constants A, B, C (GHz): 2.39444, 1.39, 0.92953
Dipole moment mu (Debye): 2.359
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1274.5817
Zero-point vibrational energy (Hartree): 0.147937
Internal energy at 0 K (Hartree): -435.303285
Internal energy at 298.15 K (Hartree): -435.293894
Enthalpy at 298.15 K (Hartree): -435.29295
Free energy at 298.15 K (Hartree): -435.3375
Heat capacity at 298.15 K (cal/mol K): 34.215
Atomization energy at 0 K (kcal/mol): -1726.155522254
Atomization energy at 298.15 K (kcal/mol): -1736.2596721721
Atomization enthalpy at 298.15 K (kcal/mol): -1746.335584185
Atomization free energy at 298.15 K (kcal/mol): -1604.132004641