Molecule SMILES: CC1C2OC1C1CC2C1
Rotational constants A, B, C (GHz): 3.42014, 1.53588, 1.47455
Dipole moment mu (Debye): 1.5116
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1008.8785
Zero-point vibrational energy (Hartree): 0.185984
Internal energy at 0 K (Hartree): -387.034834
Internal energy at 298.15 K (Hartree): -387.027964
Enthalpy at 298.15 K (Hartree): -387.027019
Free energy at 298.15 K (Hartree): -387.065564
Heat capacity at 298.15 K (cal/mol K): 29.745
Atomization energy at 0 K (kcal/mol): -2003.512617727
Atomization energy at 298.15 K (kcal/mol): -2017.866258593
Atomization enthalpy at 298.15 K (kcal/mol): -2029.720531112
Atomization free energy at 298.15 K (kcal/mol): -1860.170109348