Molecule SMILES: N=C1CC2OC(O1)C=C2
Rotational constants A, B, C (GHz): 3.02688, 1.75919, 1.55704
Dipole moment mu (Debye): 2.6135
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 894.9069
Zero-point vibrational energy (Hartree): 0.127105
Internal energy at 0 K (Hartree): -437.900171
Internal energy at 298.15 K (Hartree): -437.893651
Enthalpy at 298.15 K (Hartree): -437.892707
Free energy at 298.15 K (Hartree): -437.931106
Heat capacity at 298.15 K (cal/mol K): 26.504
Atomization energy at 0 K (kcal/mol): -1634.415588981
Atomization energy at 298.15 K (kcal/mol): -1644.544839259
Atomization enthalpy at 298.15 K (kcal/mol): -1653.434759262
Atomization free energy at 298.15 K (kcal/mol): -1524.064993786