Molecule SMILES: C1CC11C=CCN2CC12
Rotational constants A, B, C (GHz): 2.93469, 1.58479, 1.24184
Dipole moment mu (Debye): 1.2619
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1070.0443
Zero-point vibrational energy (Hartree): 0.172989
Internal energy at 0 K (Hartree): -365.981192
Internal energy at 298.15 K (Hartree): -365.973643
Enthalpy at 298.15 K (Hartree): -365.972698
Free energy at 298.15 K (Hartree): -366.013026
Heat capacity at 298.15 K (cal/mol K): 30.889
Atomization energy at 0 K (kcal/mol): -1957.9234613681
Atomization energy at 298.15 K (kcal/mol): -1970.9624708791
Atomization enthalpy at 298.15 K (kcal/mol): -1982.223747393
Atomization free energy at 298.15 K (kcal/mol): -1821.9071205641