Molecule SMILES: CCC1CN1C1CC1C
Rotational constants A, B, C (GHz): 3.82936, 0.84081, 0.7478
Dipole moment mu (Debye): 1.2123
Isotropic polarizability alpha (Bohr^3): 91.8
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1647.3399
Zero-point vibrational energy (Hartree): 0.216219
Internal energy at 0 K (Hartree): -368.374259
Internal energy at 298.15 K (Hartree): -368.364029
Enthalpy at 298.15 K (Hartree): -368.363085
Free energy at 298.15 K (Hartree): -368.410022
Heat capacity at 298.15 K (cal/mol K): 38.065
Atomization energy at 0 K (kcal/mol): -2203.891301643
Atomization energy at 298.15 K (kcal/mol): -2218.8021705011
Atomization enthalpy at 298.15 K (kcal/mol): -2232.436058544
Atomization free energy at 298.15 K (kcal/mol): -2043.5985201561