Molecule SMILES: COc1c(nc([nH]1)N)O
Rotational constants A, B, C (GHz): 3.10614, 1.24887, 0.92255
Dipole moment mu (Debye): 1.9939
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.1661
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1228.4814
Zero-point vibrational energy (Hartree): 0.124417
Internal energy at 0 K (Hartree): -471.222543
Internal energy at 298.15 K (Hartree): -471.213207
Enthalpy at 298.15 K (Hartree): -471.212263
Free energy at 298.15 K (Hartree): -471.256884
Heat capacity at 298.15 K (cal/mol K): 33.396
Atomization energy at 0 K (kcal/mol): -1539.155957727
Atomization energy at 298.15 K (kcal/mol): -1547.5168876431
Atomization enthalpy at 298.15 K (kcal/mol): -1556.4068076461
Atomization free energy at 298.15 K (kcal/mol): -1430.3264443481