Molecule SMILES: OC1C2OC=NC1C2O
Rotational constants A, B, C (GHz): 2.54849, 1.74951, 1.51518
Dipole moment mu (Debye): 2.4356
Isotropic polarizability alpha (Bohr^3): 63.17
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 920.2074
Zero-point vibrational energy (Hartree): 0.125636
Internal energy at 0 K (Hartree): -474.99886
Internal energy at 298.15 K (Hartree): -474.991487
Enthalpy at 298.15 K (Hartree): -474.990542
Free energy at 298.15 K (Hartree): -475.030235
Heat capacity at 298.15 K (cal/mol K): 29.089
Atomization energy at 0 K (kcal/mol): -1559.667971919
Atomization energy at 298.15 K (kcal/mol): -1569.261329511
Atomization enthalpy at 298.15 K (kcal/mol): -1578.150622005
Atomization free energy at 298.15 K (kcal/mol): -1449.337457012