Molecule SMILES: CC1NC2CN=COC12
Rotational constants A, B, C (GHz): 2.89831, 1.60073, 1.26504
Dipole moment mu (Debye): 3.0552
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1045.8645
Zero-point vibrational energy (Hartree): 0.161794
Internal energy at 0 K (Hartree): -419.198433
Internal energy at 298.15 K (Hartree): -419.190628
Enthalpy at 298.15 K (Hartree): -419.189684
Free energy at 298.15 K (Hartree): -419.23091
Heat capacity at 298.15 K (cal/mol K): 30.106
Atomization energy at 0 K (kcal/mol): -1808.96411993
Atomization energy at 298.15 K (kcal/mol): -1820.952679375
Atomization enthalpy at 298.15 K (kcal/mol): -1831.621587393
Atomization free energy at 298.15 K (kcal/mol): -1679.472617708