Molecule SMILES: OC1C2CC2C11CC1
Rotational constants A, B, C (GHz): 2.99072, 2.17687, 1.62265
Dipole moment mu (Debye): 1.5903
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 857.596
Zero-point vibrational energy (Hartree): 0.15416
Internal energy at 0 K (Hartree): -347.755743
Internal energy at 298.15 K (Hartree): -347.748434
Enthalpy at 298.15 K (Hartree): -347.74749
Free energy at 298.15 K (Hartree): -347.786889
Heat capacity at 298.15 K (cal/mol K): 29.072
Atomization energy at 0 K (kcal/mol): -1732.57117427
Atomization energy at 298.15 K (kcal/mol): -1743.983052944
Atomization enthalpy at 298.15 K (kcal/mol): -1754.059592466
Atomization free energy at 298.15 K (kcal/mol): -1611.987789812