Molecule SMILES: CC12CC3=CC4C(C13)N24
Rotational constants A, B, C (GHz): 3.0795, 2.17065, 1.68206
Dipole moment mu (Debye): 0.8184
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 854.7023
Zero-point vibrational energy (Hartree): 0.14868
Internal energy at 0 K (Hartree): -364.699032
Internal energy at 298.15 K (Hartree): -364.692402
Enthalpy at 298.15 K (Hartree): -364.691458
Free energy at 298.15 K (Hartree): -364.729358
Heat capacity at 298.15 K (cal/mol K): 28.349
Atomization energy at 0 K (kcal/mol): -1781.208141842
Atomization energy at 298.15 K (kcal/mol): -1793.0467266361
Atomization enthalpy at 298.15 K (kcal/mol): -1803.122638649
Atomization free energy at 298.15 K (kcal/mol): -1657.6164792381