Molecule SMILES: C1C2CN3C4CCC12C34
Rotational constants A, B, C (GHz): 2.5755, 2.22743, 1.62757
Dipole moment mu (Debye): 1.5814
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 905.9022
Zero-point vibrational energy (Hartree): 0.175025
Internal energy at 0 K (Hartree): -365.974638
Internal energy at 298.15 K (Hartree): -365.968125
Enthalpy at 298.15 K (Hartree): -365.967181
Free energy at 298.15 K (Hartree): -366.005011
Heat capacity at 298.15 K (cal/mol K): 28.265
Atomization energy at 0 K (kcal/mol): -1953.810767382
Atomization energy at 298.15 K (kcal/mol): -1967.499876217
Atomization enthalpy at 298.15 K (kcal/mol): -1978.76178024
Atomization free energy at 298.15 K (kcal/mol): -1816.877635929