Molecule SMILES: Cc1nc(c(o1)O)N
Rotational constants A, B, C (GHz): 3.61531, 1.84125, 1.23547
Dipole moment mu (Debye): 0.8794
Isotropic polarizability alpha (Bohr^3): 61.34
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 933.8056
Zero-point vibrational energy (Hartree): 0.106968
Internal energy at 0 K (Hartree): -415.892007
Internal energy at 298.15 K (Hartree): -415.884026
Enthalpy at 298.15 K (Hartree): -415.883082
Free energy at 298.15 K (Hartree): -415.92418
Heat capacity at 298.15 K (cal/mol K): 28.659
Atomization energy at 0 K (kcal/mol): -1384.536485109
Atomization energy at 298.15 K (kcal/mol): -1391.970584232
Atomization enthalpy at 298.15 K (kcal/mol): -1399.675139734
Atomization free energy at 298.15 K (kcal/mol): -1290.467238428