Molecule SMILES: C1CC23CC4(CCN24)C13
Rotational constants A, B, C (GHz): 2.99477, 1.80343, 1.43363
Dipole moment mu (Debye): 1.5711
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 975.411
Zero-point vibrational energy (Hartree): 0.174878
Internal energy at 0 K (Hartree): -365.992852
Internal energy at 298.15 K (Hartree): -365.986008
Enthalpy at 298.15 K (Hartree): -365.985064
Free energy at 298.15 K (Hartree): -366.023458
Heat capacity at 298.15 K (cal/mol K): 29.528
Atomization energy at 0 K (kcal/mol): -1965.2402163081
Atomization energy at 298.15 K (kcal/mol): -1978.7216196641
Atomization enthalpy at 298.15 K (kcal/mol): -1989.983523687
Atomization free energy at 298.15 K (kcal/mol): -1828.4532944521