Molecule SMILES: CC1OC2C3CCC1C23
Rotational constants A, B, C (GHz): 2.67917, 1.82731, 1.48985
Dipole moment mu (Debye): 1.3925
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 988.3755
Zero-point vibrational energy (Hartree): 0.185607
Internal energy at 0 K (Hartree): -387.098551
Internal energy at 298.15 K (Hartree): -387.091242
Enthalpy at 298.15 K (Hartree): -387.090298
Free energy at 298.15 K (Hartree): -387.129985
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -2043.49560868
Atomization energy at 298.15 K (kcal/mol): -2057.5737730951
Atomization enthalpy at 298.15 K (kcal/mol): -2069.428673123
Atomization free energy at 298.15 K (kcal/mol): -1900.594866637