Molecule SMILES: Cc1nc(c(o1)N)NC
Rotational constants A, B, C (GHz): 2.33811, 1.406, 0.90143
Dipole moment mu (Debye): 1.8777
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.1809
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1299.6429
Zero-point vibrational energy (Hartree): 0.147922
Internal energy at 0 K (Hartree): -435.299437
Internal energy at 298.15 K (Hartree): -435.28989
Enthalpy at 298.15 K (Hartree): -435.288946
Free energy at 298.15 K (Hartree): -435.334038
Heat capacity at 298.15 K (cal/mol K): 34.103
Atomization energy at 0 K (kcal/mol): -1723.740867622
Atomization energy at 298.15 K (kcal/mol): -1733.747126136
Atomization enthalpy at 298.15 K (kcal/mol): -1743.823038149
Atomization free energy at 298.15 K (kcal/mol): -1601.959568483