Molecule SMILES: C1CC23CCC4C(C12)N34
Rotational constants A, B, C (GHz): 3.27196, 1.84696, 1.50576
Dipole moment mu (Debye): 1.6119
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 941.6723
Zero-point vibrational energy (Hartree): 0.174543
Internal energy at 0 K (Hartree): -365.971447
Internal energy at 298.15 K (Hartree): -365.964797
Enthalpy at 298.15 K (Hartree): -365.963853
Free energy at 298.15 K (Hartree): -366.002052
Heat capacity at 298.15 K (cal/mol K): 28.368
Atomization energy at 0 K (kcal/mol): -1951.8083861631
Atomization energy at 298.15 K (kcal/mol): -1965.4115262651
Atomization enthalpy at 298.15 K (kcal/mol): -1976.673430288
Atomization free energy at 298.15 K (kcal/mol): -1815.0208367981