Molecule SMILES: O=CC1C2C3NC3CN12
Rotational constants A, B, C (GHz): 2.69912, 1.76295, 1.60014
Dipole moment mu (Debye): 4.1314
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 911.1413
Zero-point vibrational energy (Hartree): 0.137374
Internal energy at 0 K (Hartree): -417.953698
Internal energy at 298.15 K (Hartree): -417.946624
Enthalpy at 298.15 K (Hartree): -417.94568
Free energy at 298.15 K (Hartree): -417.985068
Heat capacity at 298.15 K (cal/mol K): 28.013
Atomization energy at 0 K (kcal/mol): -1655.733324729
Atomization energy at 298.15 K (kcal/mol): -1666.4034877651
Atomization enthalpy at 298.15 K (kcal/mol): -1675.886403773
Atomization free energy at 298.15 K (kcal/mol): -1538.918131816