Molecule SMILES: C1C2C3CC4(CCC34)N12
Rotational constants A, B, C (GHz): 3.28634, 1.77097, 1.59249
Dipole moment mu (Debye): 1.3665
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 929.6701
Zero-point vibrational energy (Hartree): 0.174567
Internal energy at 0 K (Hartree): -365.910316
Internal energy at 298.15 K (Hartree): -365.904012
Enthalpy at 298.15 K (Hartree): -365.903068
Free energy at 298.15 K (Hartree): -365.940398
Heat capacity at 298.15 K (cal/mol K): 28.285
Atomization energy at 0 K (kcal/mol): -1913.4481334841
Atomization energy at 298.15 K (kcal/mol): -1927.2683917001
Atomization enthalpy at 298.15 K (kcal/mol): -1938.530295723
Atomization free energy at 298.15 K (kcal/mol): -1776.3323969121