Molecule SMILES: OC1C2CC2C2CC12
Rotational constants A, B, C (GHz): 2.83591, 2.63736, 1.80593
Dipole moment mu (Debye): 1.4751
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 792.7258
Zero-point vibrational energy (Hartree): 0.155842
Internal energy at 0 K (Hartree): -347.775863
Internal energy at 298.15 K (Hartree): -347.769133
Enthalpy at 298.15 K (Hartree): -347.768189
Free energy at 298.15 K (Hartree): -347.806345
Heat capacity at 298.15 K (cal/mol K): 27.639
Atomization energy at 0 K (kcal/mol): -1745.1966553501
Atomization energy at 298.15 K (kcal/mol): -1756.971861735
Atomization enthalpy at 298.15 K (kcal/mol): -1767.048401257
Atomization free energy at 298.15 K (kcal/mol): -1624.196604916