Molecule SMILES: C1CC23CC4CC(C12)N34
Rotational constants A, B, C (GHz): 3.35918, 1.86169, 1.47409
Dipole moment mu (Debye): 1.6219
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 943.4197
Zero-point vibrational energy (Hartree): 0.174123
Internal energy at 0 K (Hartree): -365.943518
Internal energy at 298.15 K (Hartree): -365.936937
Enthalpy at 298.15 K (Hartree): -365.935993
Free energy at 298.15 K (Hartree): -365.974
Heat capacity at 298.15 K (cal/mol K): 28.243
Atomization energy at 0 K (kcal/mol): -1934.282687302
Atomization energy at 298.15 K (kcal/mol): -1947.9291255251
Atomization enthalpy at 298.15 K (kcal/mol): -1959.191029548
Atomization free energy at 298.15 K (kcal/mol): -1797.4179543301