Molecule SMILES: O=CC12CN3C(CN1)C23
Rotational constants A, B, C (GHz): 3.37871, 1.55036, 1.30238
Dipole moment mu (Debye): 2.8683
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 980.0752
Zero-point vibrational energy (Hartree): 0.137741
Internal energy at 0 K (Hartree): -417.956905
Internal energy at 298.15 K (Hartree): -417.949785
Enthalpy at 298.15 K (Hartree): -417.94884
Free energy at 298.15 K (Hartree): -417.988597
Heat capacity at 298.15 K (cal/mol K): 27.89
Atomization energy at 0 K (kcal/mol): -1657.745746092
Atomization energy at 298.15 K (kcal/mol): -1668.387043714
Atomization enthalpy at 298.15 K (kcal/mol): -1677.869332213
Atomization free energy at 298.15 K (kcal/mol): -1541.1326110771