Molecule SMILES: N=C1NC2CN=COC12
Rotational constants A, B, C (GHz): 2.82933, 1.73242, 1.35961
Dipole moment mu (Debye): 3.2455
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 954.2516
Zero-point vibrational energy (Hartree): 0.126961
Internal energy at 0 K (Hartree): -434.060924
Internal energy at 298.15 K (Hartree): -434.053606
Enthalpy at 298.15 K (Hartree): -434.052662
Free energy at 298.15 K (Hartree): -434.093113
Heat capacity at 298.15 K (cal/mol K): 27.748
Atomization energy at 0 K (kcal/mol): -1574.414433419
Atomization energy at 298.15 K (kcal/mol): -1584.042304006
Atomization enthalpy at 298.15 K (kcal/mol): -1592.932224009
Atomization free energy at 298.15 K (kcal/mol): -1464.490544344