Molecule SMILES: O=C1C2CN2CC2CN12
Rotational constants A, B, C (GHz): 2.59743, 2.01328, 1.30833
Dipole moment mu (Debye): 2.8852
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 957.431
Zero-point vibrational energy (Hartree): 0.138278
Internal energy at 0 K (Hartree): -417.975686
Internal energy at 298.15 K (Hartree): -417.96874
Enthalpy at 298.15 K (Hartree): -417.967796
Free energy at 298.15 K (Hartree): -418.006961
Heat capacity at 298.15 K (cal/mol K): 27.67
Atomization energy at 0 K (kcal/mol): -1669.530992621
Atomization energy at 298.15 K (kcal/mol): -1680.281476809
Atomization enthalpy at 298.15 K (kcal/mol): -1689.764392817
Atomization free energy at 298.15 K (kcal/mol): -1552.656186353