Molecule SMILES: N=C1OC2(COC2)C=C1
Rotational constants A, B, C (GHz): 4.32493, 1.1843, 1.07528
Dipole moment mu (Debye): 3.6208
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1117.5846
Zero-point vibrational energy (Hartree): 0.125297
Internal energy at 0 K (Hartree): -437.879552
Internal energy at 298.15 K (Hartree): -437.8722
Enthalpy at 298.15 K (Hartree): -437.871256
Free energy at 298.15 K (Hartree): -437.911823
Heat capacity at 298.15 K (cal/mol K): 27.883
Atomization energy at 0 K (kcal/mol): -1621.47698091
Atomization energy at 298.15 K (kcal/mol): -1631.0841437001
Atomization enthalpy at 298.15 K (kcal/mol): -1639.974063703
Atomization free energy at 298.15 K (kcal/mol): -1511.964737739