Molecule SMILES: CC12C3C4N3C1CC=C24
Rotational constants A, B, C (GHz): 2.456, 2.34711, 1.7985
Dipole moment mu (Debye): 1.0955
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 860.8738
Zero-point vibrational energy (Hartree): 0.147783
Internal energy at 0 K (Hartree): -364.675269
Internal energy at 298.15 K (Hartree): -364.668331
Enthalpy at 298.15 K (Hartree): -364.667387
Free energy at 298.15 K (Hartree): -364.705954
Heat capacity at 298.15 K (cal/mol K): 28.977
Atomization energy at 0 K (kcal/mol): -1766.296645475
Atomization energy at 298.15 K (kcal/mol): -1777.9419574971
Atomization enthalpy at 298.15 K (kcal/mol): -1788.01786951
Atomization free energy at 298.15 K (kcal/mol): -1642.9302586021