Molecule SMILES: COCC1=NCC2CN12
Rotational constants A, B, C (GHz): 3.24388, 1.21104, 1.09674
Dipole moment mu (Debye): 1.6736
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1186.3166
Zero-point vibrational energy (Hartree): 0.160039
Internal energy at 0 K (Hartree): -419.174801
Internal energy at 298.15 K (Hartree): -419.166249
Enthalpy at 298.15 K (Hartree): -419.165305
Free energy at 298.15 K (Hartree): -419.209033
Heat capacity at 298.15 K (cal/mol K): 31.16
Atomization energy at 0 K (kcal/mol): -1794.134827242
Atomization energy at 298.15 K (kcal/mol): -1805.6546374641
Atomization enthalpy at 298.15 K (kcal/mol): -1816.323545482
Atomization free energy at 298.15 K (kcal/mol): -1665.744603315