Molecule SMILES: CC12C3C4C1CC4(C)N23
Rotational constants A, B, C (GHz): 3.2799, 1.61111, 1.49096
Dipole moment mu (Debye): 1.5081
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 998.2954
Zero-point vibrational energy (Hartree): 0.171028
Internal energy at 0 K (Hartree): -365.943635
Internal energy at 298.15 K (Hartree): -365.935946
Enthalpy at 298.15 K (Hartree): -365.935002
Free energy at 298.15 K (Hartree): -365.975113
Heat capacity at 298.15 K (cal/mol K): 31.455
Atomization energy at 0 K (kcal/mol): -1934.356105855
Atomization energy at 298.15 K (kcal/mol): -1947.3072641061
Atomization enthalpy at 298.15 K (kcal/mol): -1958.569168129
Atomization free energy at 298.15 K (kcal/mol): -1798.1163718471