Molecule SMILES: CC12CC=C3C4C(C13)N24
Rotational constants A, B, C (GHz): 2.73822, 2.40555, 1.63948
Dipole moment mu (Debye): 0.8855
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 859.4126
Zero-point vibrational energy (Hartree): 0.147628
Internal energy at 0 K (Hartree): -364.674914
Internal energy at 298.15 K (Hartree): -364.668065
Enthalpy at 298.15 K (Hartree): -364.667121
Free energy at 298.15 K (Hartree): -364.705413
Heat capacity at 298.15 K (cal/mol K): 29.004
Atomization energy at 0 K (kcal/mol): -1766.0738797801
Atomization energy at 298.15 K (kcal/mol): -1777.7750401031
Atomization enthalpy at 298.15 K (kcal/mol): -1787.850952116
Atomization free energy at 298.15 K (kcal/mol): -1642.5907762331