Molecule SMILES: CCC12C3C4C1C4(C)N23
Rotational constants A, B, C (GHz): 3.90313, 1.2056, 1.16312
Dipole moment mu (Debye): 1.6099
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1181.0899
Zero-point vibrational energy (Hartree): 0.169577
Internal energy at 0 K (Hartree): -365.906621
Internal energy at 298.15 K (Hartree): -365.898107
Enthalpy at 298.15 K (Hartree): -365.897163
Free energy at 298.15 K (Hartree): -365.939559
Heat capacity at 298.15 K (cal/mol K): 32.926
Atomization energy at 0 K (kcal/mol): -1911.129487729
Atomization energy at 298.15 K (kcal/mol): -1923.5629510551
Atomization enthalpy at 298.15 K (kcal/mol): -1934.824855078
Atomization free energy at 298.15 K (kcal/mol): -1775.805916861