Molecule SMILES: CN1CC11CC2(C)NC12
Rotational constants A, B, C (GHz): 3.7676, 1.09123, 1.0759
Dipole moment mu (Debye): 2.2694
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1260.3553
Zero-point vibrational energy (Hartree): 0.181913
Internal energy at 0 K (Hartree): -383.195642
Internal energy at 298.15 K (Hartree): -383.186782
Enthalpy at 298.15 K (Hartree): -383.185838
Free energy at 298.15 K (Hartree): -383.228722
Heat capacity at 298.15 K (cal/mol K): 34.551
Atomization energy at 0 K (kcal/mol): -1943.5459751601
Atomization energy at 298.15 K (kcal/mol): -1956.6502456071
Atomization enthalpy at 298.15 K (kcal/mol): -1968.505145635
Atomization free energy at 298.15 K (kcal/mol): -1801.317922765