Molecule SMILES: COC=NC1C(O)C1O
Rotational constants A, B, C (GHz): 3.73602, 0.75864, 0.72722
Dipole moment mu (Debye): 4.4908
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1617.5261
Zero-point vibrational energy (Hartree): 0.145081
Internal energy at 0 K (Hartree): -476.181123
Internal energy at 298.15 K (Hartree): -476.171316
Enthalpy at 298.15 K (Hartree): -476.170371
Free energy at 298.15 K (Hartree): -476.217187
Heat capacity at 298.15 K (cal/mol K): 34.445
Atomization energy at 0 K (kcal/mol): -1673.6970248721
Atomization energy at 298.15 K (kcal/mol): -1683.540131046
Atomization enthalpy at 298.15 K (kcal/mol): -1693.61541555
Atomization free energy at 298.15 K (kcal/mol): -1552.937937894