Molecule SMILES: OC1C2NC2C(O)C1O
Rotational constants A, B, C (GHz): 2.60178, 1.64843, 1.30513
Dipole moment mu (Debye): 2.5173
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1000.4751
Zero-point vibrational energy (Hartree): 0.149943
Internal energy at 0 K (Hartree): -476.200011
Internal energy at 298.15 K (Hartree): -476.192362
Enthalpy at 298.15 K (Hartree): -476.191418
Free energy at 298.15 K (Hartree): -476.231674
Heat capacity at 298.15 K (cal/mol K): 31.08
Atomization energy at 0 K (kcal/mol): -1685.5494148641
Atomization energy at 298.15 K (kcal/mol): -1696.74668546
Atomization enthalpy at 298.15 K (kcal/mol): -1706.822597473
Atomization free energy at 298.15 K (kcal/mol): -1562.028660777