Molecule SMILES: NC1=NC2(CC2O)CO1
Rotational constants A, B, C (GHz): 3.24648, 1.25297, 1.03605
Dipole moment mu (Debye): 3.4896
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1158.468
Zero-point vibrational energy (Hartree): 0.136653
Internal energy at 0 K (Hartree): -455.147487
Internal energy at 298.15 K (Hartree): -455.13921
Enthalpy at 298.15 K (Hartree): -455.138266
Free energy at 298.15 K (Hartree): -455.18041
Heat capacity at 298.15 K (cal/mol K): 31.81
Atomization energy at 0 K (kcal/mol): -1640.661813567
Atomization energy at 298.15 K (kcal/mol): -1650.576455767
Atomization enthalpy at 298.15 K (kcal/mol): -1660.059371775
Atomization free energy at 298.15 K (kcal/mol): -1524.565118459