Molecule SMILES: CC12C3CC4C(CC14)N23
Rotational constants A, B, C (GHz): 2.66622, 2.19822, 1.67477
Dipole moment mu (Debye): 1.6319
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.1025
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 903.3485
Zero-point vibrational energy (Hartree): 0.174519
Internal energy at 0 K (Hartree): -365.997622
Internal energy at 298.15 K (Hartree): -365.991019
Enthalpy at 298.15 K (Hartree): -365.990074
Free energy at 298.15 K (Hartree): -366.028082
Heat capacity at 298.15 K (cal/mol K): 28.426
Atomization energy at 0 K (kcal/mol): -1968.233434238
Atomization energy at 298.15 K (kcal/mol): -1981.8660672631
Atomization enthalpy at 298.15 K (kcal/mol): -1993.127343777
Atomization free energy at 298.15 K (kcal/mol): -1831.3548960681