Molecule SMILES: OCC1C2OC2C1=NO
Rotational constants A, B, C (GHz): 1.98748, 1.64195, 0.9985
Dipole moment mu (Debye): 2.2252
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1156.1173
Zero-point vibrational energy (Hartree): 0.122736
Internal energy at 0 K (Hartree): -474.919857
Internal energy at 298.15 K (Hartree): -474.911403
Enthalpy at 298.15 K (Hartree): -474.910458
Free energy at 298.15 K (Hartree): -474.953199
Heat capacity at 298.15 K (cal/mol K): 31.287
Atomization energy at 0 K (kcal/mol): -1510.0928783921
Atomization energy at 298.15 K (kcal/mol): -1519.0078987551
Atomization enthalpy at 298.15 K (kcal/mol): -1527.8971912491
Atomization free energy at 298.15 K (kcal/mol): -1400.996673688