Molecule SMILES: O=C1CNC23CN(C2)C13
Rotational constants A, B, C (GHz): 3.02647, 1.73394, 1.34458
Dipole moment mu (Debye): 3.3412
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 955.1296
Zero-point vibrational energy (Hartree): 0.137862
Internal energy at 0 K (Hartree): -417.903057
Internal energy at 298.15 K (Hartree): -417.896242
Enthalpy at 298.15 K (Hartree): -417.895298
Free energy at 298.15 K (Hartree): -417.934232
Heat capacity at 298.15 K (cal/mol K): 27.701
Atomization energy at 0 K (kcal/mol): -1623.95564146
Atomization energy at 298.15 K (kcal/mol): -1634.788329327
Atomization enthalpy at 298.15 K (kcal/mol): -1644.271245335
Atomization free energy at 298.15 K (kcal/mol): -1507.018084292