Molecule SMILES: NC1=NC(CCO)CO1
Rotational constants A, B, C (GHz): 3.74458, 0.82257, 0.71725
Dipole moment mu (Debye): 2.7832
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1560.0012
Zero-point vibrational energy (Hartree): 0.160277
Internal energy at 0 K (Hartree): -456.363508
Internal energy at 298.15 K (Hartree): -456.354115
Enthalpy at 298.15 K (Hartree): -456.35317
Free energy at 298.15 K (Hartree): -456.3989
Heat capacity at 298.15 K (cal/mol K): 33.896
Atomization energy at 0 K (kcal/mol): -1775.874315342
Atomization energy at 298.15 K (kcal/mol): -1786.865762986
Atomization enthalpy at 298.15 K (kcal/mol): -1797.534043495
Atomization free energy at 298.15 K (kcal/mol): -1647.955978183