Molecule SMILES: CN1CC11C2C3CC1C23
Rotational constants A, B, C (GHz): 3.37991, 1.44299, 1.3657
Dipole moment mu (Debye): 1.3417
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0977
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1045.1535
Zero-point vibrational energy (Hartree): 0.171754
Internal energy at 0 K (Hartree): -365.925703
Internal energy at 298.15 K (Hartree): -365.918124
Enthalpy at 298.15 K (Hartree): -365.91718
Free energy at 298.15 K (Hartree): -365.957433
Heat capacity at 298.15 K (cal/mol K): 30.77
Atomization energy at 0 K (kcal/mol): -1923.103614467
Atomization energy at 298.15 K (kcal/mol): -1936.123798708
Atomization enthalpy at 298.15 K (kcal/mol): -1947.385702731
Atomization free energy at 298.15 K (kcal/mol): -1787.022012727