Molecule SMILES: OCC1OC=NC1C=O
Rotational constants A, B, C (GHz): 2.0477, 1.69685, 0.99651
Dipole moment mu (Debye): 2.338
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1132.6031
Zero-point vibrational energy (Hartree): 0.123683
Internal energy at 0 K (Hartree): -475.031179
Internal energy at 298.15 K (Hartree): -475.022659
Enthalpy at 298.15 K (Hartree): -475.021715
Free energy at 298.15 K (Hartree): -475.06553
Heat capacity at 298.15 K (cal/mol K): 30.014
Atomization energy at 0 K (kcal/mol): -1579.9484352901
Atomization energy at 298.15 K (kcal/mol): -1588.822040059
Atomization enthalpy at 298.15 K (kcal/mol): -1597.711960062
Atomization free energy at 298.15 K (kcal/mol): -1471.485387167