Molecule SMILES: COC1C(O)CN=C1N
Rotational constants A, B, C (GHz): 2.15753, 1.66609, 1.06293
Dipole moment mu (Debye): 3.4239
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1156.6574
Zero-point vibrational energy (Hartree): 0.159783
Internal energy at 0 K (Hartree): -456.348816
Internal energy at 298.15 K (Hartree): -456.339563
Enthalpy at 298.15 K (Hartree): -456.338619
Free energy at 298.15 K (Hartree): -456.383
Heat capacity at 298.15 K (cal/mol K): 34.346
Atomization energy at 0 K (kcal/mol): -1766.6549531141
Atomization energy at 298.15 K (kcal/mol): -1777.734252018
Atomization enthalpy at 298.15 K (kcal/mol): -1788.4031600361
Atomization free energy at 298.15 K (kcal/mol): -1637.978585083