Molecule SMILES: C(c1c(oc(n1)N)N)O
Rotational constants A, B, C (GHz): 3.33609, 1.19486, 0.90462
Dipole moment mu (Debye): 3.3495
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.1769
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1234.3808
Zero-point vibrational energy (Hartree): 0.12565
Internal energy at 0 K (Hartree): -471.229851
Internal energy at 298.15 K (Hartree): -471.221069
Enthalpy at 298.15 K (Hartree): -471.220124
Free energy at 298.15 K (Hartree): -471.263163
Heat capacity at 298.15 K (cal/mol K): 32.657
Atomization energy at 0 K (kcal/mol): -1543.741793499
Atomization energy at 298.15 K (kcal/mol): -1552.450363401
Atomization enthalpy at 298.15 K (kcal/mol): -1561.339655895
Atomization free energy at 298.15 K (kcal/mol): -1434.266573359