Molecule SMILES: Cc1c(nc(o1)NC)O
Rotational constants A, B, C (GHz): 3.29163, 1.15586, 0.86645
Dipole moment mu (Debye): 2.1972
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.1787
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1320.6017
Zero-point vibrational energy (Hartree): 0.135606
Internal energy at 0 K (Hartree): -455.186499
Internal energy at 298.15 K (Hartree): -455.177139
Enthalpy at 298.15 K (Hartree): -455.176195
Free energy at 298.15 K (Hartree): -455.220613
Heat capacity at 298.15 K (cal/mol K): 33.384
Atomization energy at 0 K (kcal/mol): -1665.142194675
Atomization energy at 298.15 K (kcal/mol): -1674.377244628
Atomization enthalpy at 298.15 K (kcal/mol): -1683.860160636
Atomization free energy at 298.15 K (kcal/mol): -1549.792862786