Molecule SMILES: Cc1c(nc(n1C)O)N
Rotational constants A, B, C (GHz): 2.36069, 1.63175, 0.97854
Dipole moment mu (Debye): 1.8738
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.1667
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1187.0499
Zero-point vibrational energy (Hartree): 0.147745
Internal energy at 0 K (Hartree): -435.313928
Internal energy at 298.15 K (Hartree): -435.304076
Enthalpy at 298.15 K (Hartree): -435.303132
Free energy at 298.15 K (Hartree): -435.348572
Heat capacity at 298.15 K (cal/mol K): 35.049
Atomization energy at 0 K (kcal/mol): -1732.834100541
Atomization energy at 298.15 K (kcal/mol): -1742.64896881
Atomization enthalpy at 298.15 K (kcal/mol): -1752.724880823
Atomization free energy at 298.15 K (kcal/mol): -1611.079784289