Molecule SMILES: C(c1nc(c(o1)N)O)N
Rotational constants A, B, C (GHz): 3.27418, 1.1269, 0.85026
Dipole moment mu (Debye): 0.9038
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1305.3801
Zero-point vibrational energy (Hartree): 0.125133
Internal energy at 0 K (Hartree): -471.224716
Internal energy at 298.15 K (Hartree): -471.21563
Enthalpy at 298.15 K (Hartree): -471.214686
Free energy at 298.15 K (Hartree): -471.259186
Heat capacity at 298.15 K (cal/mol K): 32.75
Atomization energy at 0 K (kcal/mol): -1540.519534784
Atomization energy at 298.15 K (kcal/mol): -1549.03734195
Atomization enthalpy at 298.15 K (kcal/mol): -1557.927261953
Atomization free energy at 298.15 K (kcal/mol): -1431.770970066