Molecule SMILES: O=C1CC23CNC12CN3
Rotational constants A, B, C (GHz): 2.61537, 1.71876, 1.56898
Dipole moment mu (Debye): 2.6513
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 933.3797
Zero-point vibrational energy (Hartree): 0.136388
Internal energy at 0 K (Hartree): -417.917136
Internal energy at 298.15 K (Hartree): -417.909634
Enthalpy at 298.15 K (Hartree): -417.90869
Free energy at 298.15 K (Hartree): -417.949015
Heat capacity at 298.15 K (cal/mol K): 29.572
Atomization energy at 0 K (kcal/mol): -1632.7903406711
Atomization energy at 298.15 K (kcal/mol): -1643.191929855
Atomization enthalpy at 298.15 K (kcal/mol): -1652.674845863
Atomization free energy at 298.15 K (kcal/mol): -1516.294549839