Molecule SMILES: OC1CCC11CC1
Rotational constants A, B, C (GHz): 3.72841, 2.69438, 1.89757
Dipole moment mu (Debye): 1.4468
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 726.0814
Zero-point vibrational energy (Hartree): 0.148659
Internal energy at 0 K (Hartree): -309.691414
Internal energy at 298.15 K (Hartree): -309.684511
Enthalpy at 298.15 K (Hartree): -309.683567
Free energy at 298.15 K (Hartree): -309.721991
Heat capacity at 298.15 K (cal/mol K): 26.723
Atomization energy at 0 K (kcal/mol): -1596.052198757
Atomization energy at 298.15 K (kcal/mol): -1606.829665832
Atomization enthalpy at 298.15 K (kcal/mol): -1616.313836858
Atomization free energy at 298.15 K (kcal/mol): -1484.238880083