Molecule SMILES: O=C1CNC2CN3C2C13
Rotational constants A, B, C (GHz): 2.78396, 1.86761, 1.38507
Dipole moment mu (Debye): 3.1719
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 936.1274
Zero-point vibrational energy (Hartree): 0.139102
Internal energy at 0 K (Hartree): -417.967296
Internal energy at 298.15 K (Hartree): -417.960525
Enthalpy at 298.15 K (Hartree): -417.959581
Free energy at 298.15 K (Hartree): -417.998466
Heat capacity at 298.15 K (cal/mol K): 27.4
Atomization energy at 0 K (kcal/mol): -1664.266192111
Atomization energy at 298.15 K (kcal/mol): -1675.1264903741
Atomization enthalpy at 298.15 K (kcal/mol): -1684.609406382
Atomization free energy at 298.15 K (kcal/mol): -1547.3254973981