Molecule SMILES: C1=C2C3C4C1N1C4C3C21
Rotational constants A, B, C (GHz): 3.03749, 2.78087, 2.4777
Dipole moment mu (Debye): 2.4615
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 686.4518
Zero-point vibrational energy (Hartree): 0.126623
Internal energy at 0 K (Hartree): -363.425183
Internal energy at 298.15 K (Hartree): -363.419977
Enthalpy at 298.15 K (Hartree): -363.419033
Free energy at 298.15 K (Hartree): -363.454233
Heat capacity at 298.15 K (cal/mol K): 23.358
Atomization energy at 0 K (kcal/mol): -1609.708049615
Atomization energy at 298.15 K (kcal/mol): -1620.6631017371
Atomization enthalpy at 298.15 K (kcal/mol): -1629.55302174
Atomization free energy at 298.15 K (kcal/mol): -1498.6866472991