Molecule SMILES: O=C1CC2(CN2)CN1
Rotational constants A, B, C (GHz): 4.82365, 1.54098, 1.31713
Dipole moment mu (Debye): 3.0892
Isotropic polarizability alpha (Bohr^3): 65.04
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 924.2336
Zero-point vibrational energy (Hartree): 0.132709
Internal energy at 0 K (Hartree): -379.939838
Internal energy at 298.15 K (Hartree): -379.932815
Enthalpy at 298.15 K (Hartree): -379.931871
Free energy at 298.15 K (Hartree): -379.971337
Heat capacity at 298.15 K (cal/mol K): 26.738
Atomization energy at 0 K (kcal/mol): -1550.8841009371
Atomization energy at 298.15 K (kcal/mol): -1560.697086679
Atomization enthalpy at 298.15 K (kcal/mol): -1569.587634191
Atomization free energy at 298.15 K (kcal/mol): -1443.27697509