Molecule SMILES: N=C1OC2CN=COC12
Rotational constants A, B, C (GHz): 2.94559, 1.70925, 1.34233
Dipole moment mu (Debye): 2.547
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 943.6167
Zero-point vibrational energy (Hartree): 0.11493
Internal energy at 0 K (Hartree): -453.944772
Internal energy at 298.15 K (Hartree): -453.937816
Enthalpy at 298.15 K (Hartree): -453.936872
Free energy at 298.15 K (Hartree): -453.976723
Heat capacity at 298.15 K (cal/mol K): 26.155
Atomization energy at 0 K (kcal/mol): -1513.798946546
Atomization energy at 298.15 K (kcal/mol): -1522.765422647
Atomization enthalpy at 298.15 K (kcal/mol): -1531.062346645
Atomization free energy at 298.15 K (kcal/mol): -1410.463274462