Molecule SMILES: OCC1OC=NC1CO
Rotational constants A, B, C (GHz): 2.69874, 1.18805, 0.88475
Dipole moment mu (Debye): 1.7333
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1280.1833
Zero-point vibrational energy (Hartree): 0.148448
Internal energy at 0 K (Hartree): -476.221961
Internal energy at 298.15 K (Hartree): -476.213145
Enthalpy at 298.15 K (Hartree): -476.2122
Free energy at 298.15 K (Hartree): -476.256304
Heat capacity at 298.15 K (cal/mol K): 32.022
Atomization energy at 0 K (kcal/mol): -1699.3232374141
Atomization energy at 298.15 K (kcal/mol): -1709.788205007
Atomization enthalpy at 298.15 K (kcal/mol): -1719.863489511
Atomization free energy at 298.15 K (kcal/mol): -1577.484207447