Molecule SMILES: CN1CC1C1CC1
Rotational constants A, B, C (GHz): 5.19489, 1.88303, 1.68633
Dipole moment mu (Debye): 1.3454
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0934
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 815.2373
Zero-point vibrational energy (Hartree): 0.160302
Internal energy at 0 K (Hartree): -289.78994
Internal energy at 298.15 K (Hartree): -289.782601
Enthalpy at 298.15 K (Hartree): -289.781657
Free energy at 298.15 K (Hartree): -289.821387
Heat capacity at 298.15 K (cal/mol K): 27.426
Atomization energy at 0 K (kcal/mol): -1645.607211996
Atomization energy at 298.15 K (kcal/mol): -1656.999637891
Atomization enthalpy at 298.15 K (kcal/mol): -1667.076804922
Atomization free energy at 298.15 K (kcal/mol): -1527.602262019