Molecule SMILES: CC12CN3CC3C1N2
Rotational constants A, B, C (GHz): 4.29481, 1.93356, 1.65812
Dipole moment mu (Debye): 0.2428
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 837.2537
Zero-point vibrational energy (Hartree): 0.155801
Internal energy at 0 K (Hartree): -343.937034
Internal energy at 298.15 K (Hartree): -343.930226
Enthalpy at 298.15 K (Hartree): -343.929282
Free energy at 298.15 K (Hartree): -343.9675
Heat capacity at 298.15 K (cal/mol K): 27.562
Atomization energy at 0 K (kcal/mol): -1685.45779855
Atomization energy at 298.15 K (kcal/mol): -1697.1834317241
Atomization enthalpy at 298.15 K (kcal/mol): -1707.259971246
Atomization free energy at 298.15 K (kcal/mol): -1564.087517806