Molecule SMILES: CC1N2CC2C11CC1
Rotational constants A, B, C (GHz): 3.08832, 2.10978, 1.60673
Dipole moment mu (Debye): 1.5378
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 882.7706
Zero-point vibrational energy (Hartree): 0.165794
Internal energy at 0 K (Hartree): -327.865775
Internal energy at 298.15 K (Hartree): -327.858304
Enthalpy at 298.15 K (Hartree): -327.85736
Free energy at 298.15 K (Hartree): -327.897036
Heat capacity at 298.15 K (cal/mol K): 29.583
Atomization energy at 0 K (kcal/mol): -1789.346306063
Atomization energy at 298.15 K (kcal/mol): -1801.545081023
Atomization enthalpy at 298.15 K (kcal/mol): -1812.21461655
Atomization free energy at 298.15 K (kcal/mol): -1662.097521007