Molecule SMILES: COCC1C2CC1C2
Rotational constants A, B, C (GHz): 5.77715, 1.09315, 1.07539
Dipole moment mu (Debye): 0.9617
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3402
Electronic spatial extent r2 (Bohr^2): 1196.1581
Zero-point vibrational energy (Hartree): 0.177808
Internal energy at 0 K (Hartree): -348.936513
Internal energy at 298.15 K (Hartree): -348.928663
Enthalpy at 298.15 K (Hartree): -348.927718
Free energy at 298.15 K (Hartree): -348.96939
Heat capacity at 298.15 K (cal/mol K): 29.339
Atomization energy at 0 K (kcal/mol): -1845.663356286
Atomization energy at 298.15 K (kcal/mol): -1858.512858079
Atomization enthalpy at 298.15 K (kcal/mol): -1869.774762102
Atomization free energy at 298.15 K (kcal/mol): -1712.795228135