Molecule SMILES: N=C1OCC2=C1OC=C2
Rotational constants A, B, C (GHz): 3.36141, 1.68959, 1.13243
Dipole moment mu (Debye): 3.9909
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 990.8941
Zero-point vibrational energy (Hartree): 0.103988
Internal energy at 0 K (Hartree): -436.717664
Internal energy at 298.15 K (Hartree): -436.711221
Enthalpy at 298.15 K (Hartree): -436.710277
Free energy at 298.15 K (Hartree): -436.748567
Heat capacity at 298.15 K (cal/mol K): 25.085
Atomization energy at 0 K (kcal/mol): -1520.2334238321
Atomization energy at 298.15 K (kcal/mol): -1528.6338868151
Atomization enthalpy at 298.15 K (kcal/mol): -1536.337814808
Atomization free energy at 298.15 K (kcal/mol): -1423.233710121