Molecule SMILES: O=C1C=CNCC2CN12
Rotational constants A, B, C (GHz): 2.42359, 1.94392, 1.1823
Dipole moment mu (Debye): 5.7256
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1018.0706
Zero-point vibrational energy (Hartree): 0.138999
Internal energy at 0 K (Hartree): -418.016543
Internal energy at 298.15 K (Hartree): -418.009187
Enthalpy at 298.15 K (Hartree): -418.008242
Free energy at 298.15 K (Hartree): -418.048131
Heat capacity at 298.15 K (cal/mol K): 29.006
Atomization energy at 0 K (kcal/mol): -1695.1691278341
Atomization energy at 298.15 K (kcal/mol): -1705.662333332
Atomization enthalpy at 298.15 K (kcal/mol): -1715.144621831
Atomization free energy at 298.15 K (kcal/mol): -1578.4907318831