Molecule SMILES: C(c1c(oc(n1)O)N)N
Rotational constants A, B, C (GHz): 3.22538, 1.18979, 0.8934
Dipole moment mu (Debye): 4.774
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1246.4433
Zero-point vibrational energy (Hartree): 0.125542
Internal energy at 0 K (Hartree): -471.22439
Internal energy at 298.15 K (Hartree): -471.215567
Enthalpy at 298.15 K (Hartree): -471.214623
Free energy at 298.15 K (Hartree): -471.258093
Heat capacity at 298.15 K (cal/mol K): 32.445
Atomization energy at 0 K (kcal/mol): -1540.3149668501
Atomization energy at 298.15 K (kcal/mol): -1548.997808883
Atomization enthalpy at 298.15 K (kcal/mol): -1557.887728886
Atomization free energy at 298.15 K (kcal/mol): -1431.085102729