Molecule SMILES: CCC1C(C)N1C1CC1
Rotational constants A, B, C (GHz): 1.8913, 1.39734, 0.93978
Dipole moment mu (Debye): 1.2841
Isotropic polarizability alpha (Bohr^3): 90.82
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1389.4772
Zero-point vibrational energy (Hartree): 0.216218
Internal energy at 0 K (Hartree): -368.372127
Internal energy at 298.15 K (Hartree): -368.361913
Enthalpy at 298.15 K (Hartree): -368.360969
Free energy at 298.15 K (Hartree): -368.407436
Heat capacity at 298.15 K (cal/mol K): 38.271
Atomization energy at 0 K (kcal/mol): -2202.553452455
Atomization energy at 298.15 K (kcal/mol): -2217.4743614571
Atomization enthalpy at 298.15 K (kcal/mol): -2231.1082495
Atomization free energy at 298.15 K (kcal/mol): -2041.9757818821