Molecule SMILES: CCC1N2CC2C1(C)C
Rotational constants A, B, C (GHz): 2.28908, 1.34006, 1.14233
Dipole moment mu (Debye): 1.5727
Isotropic polarizability alpha (Bohr^3): 88.51
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1268.0798
Zero-point vibrational energy (Hartree): 0.216353
Internal energy at 0 K (Hartree): -368.378752
Internal energy at 298.15 K (Hartree): -368.36885
Enthalpy at 298.15 K (Hartree): -368.367906
Free energy at 298.15 K (Hartree): -368.412926
Heat capacity at 298.15 K (cal/mol K): 38.215
Atomization energy at 0 K (kcal/mol): -2206.71069958
Atomization energy at 298.15 K (kcal/mol): -2221.8273913901
Atomization enthalpy at 298.15 K (kcal/mol): -2235.461279433
Atomization free energy at 298.15 K (kcal/mol): -2045.420806292