Molecule SMILES: C1CC23C4CC12C1C4N31
Rotational constants A, B, C (GHz): 3.1659, 2.13033, 1.88408
Dipole moment mu (Debye): 1.8338
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 822.2392
Zero-point vibrational energy (Hartree): 0.150075
Internal energy at 0 K (Hartree): -364.681193
Internal energy at 298.15 K (Hartree): -364.675129
Enthalpy at 298.15 K (Hartree): -364.674185
Free energy at 298.15 K (Hartree): -364.711112
Heat capacity at 298.15 K (cal/mol K): 26.446
Atomization energy at 0 K (kcal/mol): -1770.0140087911
Atomization energy at 298.15 K (kcal/mol): -1782.2077636791
Atomization enthalpy at 298.15 K (kcal/mol): -1792.283675692
Atomization free energy at 298.15 K (kcal/mol): -1646.1669500241