Molecule SMILES: OC12CCC1C1CC21
Rotational constants A, B, C (GHz): 3.04218, 2.40721, 1.84988
Dipole moment mu (Debye): 1.4519
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 795.3579
Zero-point vibrational energy (Hartree): 0.154558
Internal energy at 0 K (Hartree): -347.747637
Internal energy at 298.15 K (Hartree): -347.740884
Enthalpy at 298.15 K (Hartree): -347.73994
Free energy at 298.15 K (Hartree): -347.777912
Heat capacity at 298.15 K (cal/mol K): 28.175
Atomization energy at 0 K (kcal/mol): -1727.484586316
Atomization energy at 298.15 K (kcal/mol): -1739.2453599941
Atomization enthalpy at 298.15 K (kcal/mol): -1749.321899516
Atomization free energy at 298.15 K (kcal/mol): -1606.3546415191