Molecule SMILES: CC1OC2=C(O1)N=CN2
Rotational constants A, B, C (GHz): 4.74463, 1.35061, 1.09183
Dipole moment mu (Debye): 3.5594
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.1781
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1058.9366
Zero-point vibrational energy (Hartree): 0.11393
Internal energy at 0 K (Hartree): -453.947244
Internal energy at 298.15 K (Hartree): -453.939852
Enthalpy at 298.15 K (Hartree): -453.938908
Free energy at 298.15 K (Hartree): -453.979164
Heat capacity at 298.15 K (cal/mol K): 27.964
Atomization energy at 0 K (kcal/mol): -1515.3501487941
Atomization energy at 298.15 K (kcal/mol): -1524.043030971
Atomization enthalpy at 298.15 K (kcal/mol): -1532.3399549691
Atomization free energy at 298.15 K (kcal/mol): -1411.995023931