Molecule SMILES: CC12C3C4C3C1=CCN24
Rotational constants A, B, C (GHz): 2.49436, 2.37815, 1.85717
Dipole moment mu (Debye): 0.7157
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.1578
Electronic spatial extent r2 (Bohr^2): 847.0353
Zero-point vibrational energy (Hartree): 0.147623
Internal energy at 0 K (Hartree): -364.668476
Internal energy at 298.15 K (Hartree): -364.661557
Enthalpy at 298.15 K (Hartree): -364.660613
Free energy at 298.15 K (Hartree): -364.699062
Heat capacity at 298.15 K (cal/mol K): 29.202
Atomization energy at 0 K (kcal/mol): -1762.0339768381
Atomization energy at 298.15 K (kcal/mol): -1773.6912115311
Atomization enthalpy at 298.15 K (kcal/mol): -1783.767123544
Atomization free energy at 298.15 K (kcal/mol): -1638.6054665741