Molecule SMILES: CC1CN2CC2C11CC1
Rotational constants A, B, C (GHz): 2.27848, 1.71638, 1.31422
Dipole moment mu (Debye): 1.5012
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1093.2143
Zero-point vibrational energy (Hartree): 0.195751
Internal energy at 0 K (Hartree): -367.181578
Internal energy at 298.15 K (Hartree): -367.173297
Enthalpy at 298.15 K (Hartree): -367.172353
Free energy at 298.15 K (Hartree): -367.214044
Heat capacity at 298.15 K (cal/mol K): 33.424
Atomization energy at 0 K (kcal/mol): -2083.324859928
Atomization energy at 298.15 K (kcal/mol): -2097.681638339
Atomization enthalpy at 298.15 K (kcal/mol): -2110.129534372
Atomization free energy at 298.15 K (kcal/mol): -1934.33414304