Molecule SMILES: C1CC11C2CN3C2CC13
Rotational constants A, B, C (GHz): 3.09928, 1.83182, 1.50894
Dipole moment mu (Debye): 1.536
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 947.0119
Zero-point vibrational energy (Hartree): 0.174157
Internal energy at 0 K (Hartree): -365.941436
Internal energy at 298.15 K (Hartree): -365.934845
Enthalpy at 298.15 K (Hartree): -365.933901
Free energy at 298.15 K (Hartree): -365.971959
Heat capacity at 298.15 K (cal/mol K): 28.535
Atomization energy at 0 K (kcal/mol): -1932.9762135641
Atomization energy at 298.15 K (kcal/mol): -1946.6163766971
Atomization enthalpy at 298.15 K (kcal/mol): -1957.87828072
Atomization free energy at 298.15 K (kcal/mol): -1796.1372084611