Molecule SMILES: O=CC12CNC1CN2
Rotational constants A, B, C (GHz): 3.47213, 1.96119, 1.54546
Dipole moment mu (Debye): 1.9067
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 842.8642
Zero-point vibrational energy (Hartree): 0.131528
Internal energy at 0 K (Hartree): -379.870533
Internal energy at 298.15 K (Hartree): -379.8634
Enthalpy at 298.15 K (Hartree): -379.862456
Free energy at 298.15 K (Hartree): -379.902101
Heat capacity at 298.15 K (cal/mol K): 26.668
Atomization energy at 0 K (kcal/mol): -1507.3945896921
Atomization energy at 298.15 K (kcal/mol): -1517.1385494441
Atomization enthalpy at 298.15 K (kcal/mol): -1526.029096956
Atomization free energy at 298.15 K (kcal/mol): -1399.8307619661