Molecule SMILES: CC12CN3C4CN1C2C34
Rotational constants A, B, C (GHz): 3.23326, 1.85061, 1.63348
Dipole moment mu (Debye): 0.2666
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 905.9113
Zero-point vibrational energy (Hartree): 0.16256
Internal energy at 0 K (Hartree): -382.047913
Internal energy at 298.15 K (Hartree): -382.041235
Enthalpy at 298.15 K (Hartree): -382.040291
Free energy at 298.15 K (Hartree): -382.078476
Heat capacity at 298.15 K (cal/mol K): 28.116
Atomization energy at 0 K (kcal/mol): -1851.187318013
Atomization energy at 298.15 K (kcal/mol): -1863.88370761
Atomization enthalpy at 298.15 K (kcal/mol): -1874.552615628
Atomization free energy at 298.15 K (kcal/mol): -1720.7507872371