Molecule SMILES: COC1CC11CCC1
Rotational constants A, B, C (GHz): 3.29322, 1.58284, 1.3153
Dipole moment mu (Debye): 1.1219
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1028.3402
Zero-point vibrational energy (Hartree): 0.176365
Internal energy at 0 K (Hartree): -348.964881
Internal energy at 298.15 K (Hartree): -348.956481
Enthalpy at 298.15 K (Hartree): -348.955537
Free energy at 298.15 K (Hartree): -348.99787
Heat capacity at 298.15 K (cal/mol K): 31.259
Atomization energy at 0 K (kcal/mol): -1863.464531598
Atomization energy at 298.15 K (kcal/mol): -1875.968903441
Atomization enthalpy at 298.15 K (kcal/mol): -1887.231434973
Atomization free energy at 298.15 K (kcal/mol): -1730.666684455