Molecule SMILES: OC1C2CC1(C2)C1CC1
Rotational constants A, B, C (GHz): 2.66337, 1.44288, 1.19934
Dipole moment mu (Debye): 1.4126
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1132.6526
Zero-point vibrational energy (Hartree): 0.183419
Internal energy at 0 K (Hartree): -387.02541
Internal energy at 298.15 K (Hartree): -387.01721
Enthalpy at 298.15 K (Hartree): -387.016266
Free energy at 298.15 K (Hartree): -387.058092
Heat capacity at 298.15 K (cal/mol K): 32.965
Atomization energy at 0 K (kcal/mol): -1997.5989729111
Atomization energy at 298.15 K (kcal/mol): -2011.118026807
Atomization enthalpy at 298.15 K (kcal/mol): -2022.972926835
Atomization free energy at 298.15 K (kcal/mol): -1855.4813621001